Basic information
- CAS
1076199-98-8- Standard SMILES
CCOC(=O)C(Cc1c[nH]c2cc(Cl)ccc12)(NC=O)C(=O)OCC- InChIKey
KGQWIQFSZAFPHS-UHFFFAOYSA-N- Molecular formula
- C17H19ClN2O5
- Average molar mass
- 366.8 g/mol
- Monoisotopic mass
- 366.0982494
Names & identifiers
- Preferred name
- Diethyl (6-chloro-2-indolylmethyl)formamido-malonate
- IUPAC
- diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-formamidopropanedioate
- English name
- Diethyl (6-Chloro-2-indolylmethyl)formamido-malonate
- Molecular formula
- C17H19ClN2O5
- Molecular weight
- 366.8
Names & synonyms
1076199-98-8DIETHYL (6-CHLORO-2-INDOLYLMETHYL)FORMAMIDO-MALONATEdiethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-formamidopropanedioateDTXSID70652550AKOS030255968Diethyl [(6-chloro-1H-indol-3-yl)methyl](formamido)propanedioateDiethyl 2-(2-(6-chloro-1H-indol-2-yl)acetamido)malonate2-[(6-Chloro-1H-indol-3-yl)Methyl]-2-(forMylaMino)propanedioic Acid 1,3-Diethyl EsterPropanedioic acid, 2-[(6-chloro-1H-indol-3-yl)methyl]-2-(formylamino)-, 1,3-diethyl ester
Database identifiers
- CAS
1076199-98-8- PubChem CID
- 29978377
- DTXSID
DTXSID70652550
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 97.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 483
Physicochemical properties
- Boiling point
- 599 · 599.0±50.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- solubility
- Dichloromethane, Ethyl Acetate, Methanol
- pka
- 11.89 · 11.89±0.23(Predicted)
- form
- Solid
- color
- White Crystalline
Chemistry & industry
Applications
UsesDiethyl (6-Chloro-2-indolylmethyl)formamido-malonate (cas# 1076199-98-8) is a compound useful in organic synthesis.
Suppliers6 total
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Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
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Compound notes
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