5-[1-(Pyridin-3-yl)-1H-indol-3-yl]pentanoic acid

HCID 13490352

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 95504-39-5
Standard SMILES: O=C(O)CCCCc1cn(-c2cccnc2)c2ccccc12
InChIKey: UETRKVDAHIACJW-UHFFFAOYSA-N
Molecular formula: C18H18N2O2
Average molar mass: 294.3 g/mol
Monoisotopic mass: 294.13682782

Names & identifiers

Preferred name: 5-[1-(Pyridin-3-yl)-1H-indol-3-yl]pentanoic acid
IUPAC: 5-(1-pyridin-3-ylindol-3-yl)pentanoic acid

Names & synonyms

95504-39-55-[1-(Pyridin-3-yl)-1H-indol-3-yl]pentanoic acidSCHEMBL10846621DTXSID60542077UETRKVDAHIACJW-UHFFFAOYSA-N3-(4-carboxybutyl)-N-(3-pyridyl)indole3-(4-carboxybutyl)-N-(3-pyridyl)-indole

Database identifiers

CAS: 95504-39-5
PubChem CID: 13490352
DTXSID: DTXSID60542077

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 22
Formal charge: 0
Complexity: 374

Related reactions

10 records

New reaction record

HRID 64681As productuspto-grants-1986_09

HRID 64683As productuspto-grants-1986_09

HRID 287752As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 485355As reactantuspto-grants-1985_08

HRID 485358As reactantuspto-grants-1985_08

HRID 485359As reactantuspto-grants-1985_08

HRID 807710As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 819790As reactantTest data from https://doi.org/10.1039/C8SC04228D

Compound notes

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