3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid

C28H22N4O4 — CID 3612711

IUPAC3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cn2cc(C=C(C#N)C(=O)Nc3cccc(C(=O)O)c3)c3ccccc32)cc1
InChIInChI=1S/C28H22N4O4/c1-18-9-11-22(12-10-18)30-26(33)17-32-16-21(24-7-2-3-8-25(24)32)13-20(15-29)27(34)31-23-6-4-5-19(14-23)28(35)36/h2-14,16H,17H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyNSAPLUGKQCHGMW-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.83
Rot. Bonds7

About 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid

3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 3612711) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
PubChem CID3612711
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC Name3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ccc(NC(=O)Cn2cc(C=C(C#N)C(=O)Nc3cccc(C(=O)O)c3)c3ccccc32)cc1
InChIInChI=1S/C28H22N4O4/c1-18-9-11-22(12-10-18)30-26(33)17-32-16-21(24-7-2-3-8-25(24)32)13-20(15-29)27(34)31-23-6-4-5-19(14-23)28(35)36/h2-14,16H,17H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyNSAPLUGKQCHGMW-UHFFFAOYSA-N
XLogP4.83
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(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-[3-[3-(4-tert-butylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273878
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
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
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid (CID 3612711) is 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid is Cc1ccc(NC(=O)Cn2cc(C=C(C#N)C(=O)Nc3cccc(C(=O)O)c3)c3ccccc32)cc1.
What is the InChIKey of 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is NSAPLUGKQCHGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4/c1-18-9-11-22(12-10-18)30-26(33)17-32-16-21(24-7-2-3-8-25(24)32)13-20(15-29)27(34)31-23-6-4-5-19(14-23)28(35)36/h2-14,16H,17H2,1H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid?
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 478.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3612711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).