3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid

C18H17N3O3 — CID 136556133

IUPAC3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid
SMILESN#CC(=Cc1c[nH]c2cc(C(=O)O)ccc12)C(=O)NC1CCCC1
InChIInChI=1S/C18H17N3O3/c19-9-12(17(22)21-14-3-1-2-4-14)7-13-10-20-16-8-11(18(23)24)5-6-15(13)16/h5-8,10,14,20H,1-4H2,(H,21,22)(H,23,24)
InChIKeyVEQMDZOTZMTGAM-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.83
Rot. Bonds4

About 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid

3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid (PubChem CID 136556133) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid
PubChem CID136556133
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid
SMILESN#CC(=Cc1c[nH]c2cc(C(=O)O)ccc12)C(=O)NC1CCCC1
InChIInChI=1S/C18H17N3O3/c19-9-12(17(22)21-14-3-1-2-4-14)7-13-10-20-16-8-11(18(23)24)5-6-15(13)16/h5-8,10,14,20H,1-4H2,(H,21,22)(H,23,24)
InChIKeyVEQMDZOTZMTGAM-UHFFFAOYSA-N
XLogP2.83
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-(1H-indol-3-yl)prop-2-enamide
CID 23476689
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]benzoic acid
CID 57397719
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-3-yl)prop-2-enamide
CID 4115390
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
4-[[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835416
(E)-2-cyano-N-cyclohexyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 6291228
2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 4198925
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126342386
(E)-2-cyano-N-cycloheptyl-3-(furan-2-yl)prop-2-enamide
CID 840729

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid (CID 136556133) is 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid is N#CC(=Cc1c[nH]c2cc(C(=O)O)ccc12)C(=O)NC1CCCC1.
What is the InChIKey of 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid?
The InChIKey is VEQMDZOTZMTGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-9-12(17(22)21-14-3-1-2-4-14)7-13-10-20-16-8-11(18(23)24)5-6-15(13)16/h5-8,10,14,20H,1-4H2,(H,21,22)(H,23,24).
What are the key properties of 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid?
3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 136556133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).