2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid

C21H17N3O3 — CID 67273808

IUPAC2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid
SMILESCc1cccc2c(C=C(C#N)C(=O)Nc3ccccc3)cn(CC(=O)O)c12
InChIInChI=1S/C21H17N3O3/c1-14-6-5-9-18-16(12-24(20(14)18)13-19(25)26)10-15(11-22)21(27)23-17-7-3-2-4-8-17/h2-10,12H,13H2,1H3,(H,23,27)(H,25,26)
InChIKeyAOTFTURNWGDPPF-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.58
Rot. Bonds5

About 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid

2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid (PubChem CID 67273808) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid
PubChem CID67273808
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid
SMILESCc1cccc2c(C=C(C#N)C(=O)Nc3ccccc3)cn(CC(=O)O)c12
InChIInChI=1S/C21H17N3O3/c1-14-6-5-9-18-16(12-24(20(14)18)13-19(25)26)10-15(11-22)21(27)23-17-7-3-2-4-8-17/h2-10,12H,13H2,1H3,(H,23,27)(H,25,26)
InChIKeyAOTFTURNWGDPPF-UHFFFAOYSA-N
XLogP3.58
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.58
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-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid with MolForge

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Related Compounds

2-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
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
(E)-3-[1-(2-amino-2-oxoethyl)indol-3-yl]-2-cyano-N-phenylprop-2-enamide
CID 839222
2-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 7328638
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
2-[3-[3-[3,5-bis(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 73048663
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-[3-[(E)-3-(2-acetylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11545524

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid (CID 67273808) is 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid is Cc1cccc2c(C=C(C#N)C(=O)Nc3ccccc3)cn(CC(=O)O)c12.
What is the InChIKey of 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid?
The InChIKey is AOTFTURNWGDPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-6-5-9-18-16(12-24(20(14)18)13-19(25)26)10-15(11-22)21(27)23-17-7-3-2-4-8-17/h2-10,12H,13H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid?
2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-anilino-2-cyano-3-oxoprop-1-enyl)-7-methylindol-1-yl]acetic acid is sourced from PubChem (CID 67273808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).