2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

C17H15N3O3 — CID 126202222

IUPAC2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C17H15N3O3/c18-8-11(17(23)19-13-5-6-13)7-12-9-20(10-16(21)22)15-4-2-1-3-14(12)15/h1-4,7,9,13H,5-6,10H2,(H,19,23)(H,21,22)/b11-7+
InChIKeyMCBGFWKRSJBPOX-YRNVUSSQSA-N
MW309.33 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid

2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (PubChem CID 126202222) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
PubChem CID126202222
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
SMILESN#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C17H15N3O3/c18-8-11(17(23)19-13-5-6-13)7-12-9-20(10-16(21)22)15-4-2-1-3-14(12)15/h1-4,7,9,13H,5-6,10H2,(H,19,23)(H,21,22)/b11-7+
InChIKeyMCBGFWKRSJBPOX-YRNVUSSQSA-N
XLogP1.91
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid with MolForge

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Related Compounds

(E)-2-cyano-N-cycloheptyl-3-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]prop-2-enamide
CID 21234359
(E)-2-cyano-N-cyclopropyl-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 1146055
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
2-[3-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]indol-1-yl]acetic acid
CID 126248133
(E)-2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 5292421
2-cyano-N-cyclohexyl-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]indol-3-yl]prop-2-enamide
CID 3144609
2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524
2-cyano-N-cyclopropyl-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]prop-2-enamide
CID 3142047
2-[3-[2-cyano-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 69495640
2-[3-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid (CID 126202222) is 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is N#C/C(=C\c1cn(CC(=O)O)c2ccccc12)C(=O)NC1CC1.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
The InChIKey is MCBGFWKRSJBPOX-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-8-11(17(23)19-13-5-6-13)7-12-9-20(10-16(21)22)15-4-2-1-3-14(12)15/h1-4,7,9,13H,5-6,10H2,(H,19,23)(H,21,22)/b11-7+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid?
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid has a molecular weight of 309.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid is sourced from PubChem (CID 126202222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).