Indole-3-acetic acid, 5-[bis(2-chloroethyl)amino]-, ethyl ester

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Basic information

CAS: 94539-35-2
Standard SMILES: CCOC(=O)Cc1c[nH]c2ccc(N(CCCl)CCCl)cc12
InChIKey: YQIBBQQNYOSHBS-UHFFFAOYSA-N
Molecular formula: C16H20Cl2N2O2
Average molar mass: 343.2 g/mol
Monoisotopic mass: 342.0901833

Names & identifiers

Preferred name: Indole-3-acetic acid, 5-[bis(2-chloroethyl)amino]-, ethyl ester
IUPAC: ethyl 2-[5-[bis(2-chloroethyl)amino]-1H-indol-3-yl]acetate

Names & synonyms

94539-35-2Ethyl 2-(5-(bis(2-chloroethyl)amino)-1H-indol-3-yl)acetateethyl 2-[5-[bis(2-chloroethyl)amino]-1H-indol-3-yl]acetateETHYL 2-{5-[BIS(2-CHLOROETHYL)AMINO]-1H-INDOL-3-YL}ACETATEIndole-3-acetic acid, 5-[bis(2-chloroethyl)amino]-, ethyl esterNSC115818DTXSID60297398NSC-115818ethyl {5-[bis(2-chloroethyl)amino]-1H-indol-3-yl}acetate

Database identifiers

CAS: 94539-35-2
PubChem CID: 271850
DTXSID: DTXSID60297398

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 45.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 9
Heavy atoms: 22
Formal charge: 0
Complexity: 351

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Compound notes

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