4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

C28H26N4O3 — CID 21215975

IUPAC4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C28H26N4O3/c1-17-12-20(28(34)35)8-9-26(17)32-18(2)13-22(19(32)3)14-23(15-29)27(33)30-11-10-21-16-31-25-7-5-4-6-24(21)25/h4-9,12-14,16,31H,10-11H2,1-3H3,(H,30,33)(H,34,35)/b23-14+
InChIKeyVEYONJHNNYJWDW-OEAKJJBVSA-N
MW466.54 g/mol
LogP4.85
Rot. Bonds7

About 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 21215975) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
PubChem CID21215975
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C28H26N4O3/c1-17-12-20(28(34)35)8-9-26(17)32-18(2)13-22(19(32)3)14-23(15-29)27(33)30-11-10-21-16-31-25-7-5-4-6-24(21)25/h4-9,12-14,16,31H,10-11H2,1-3H3,(H,30,33)(H,34,35)/b23-14+
InChIKeyVEYONJHNNYJWDW-OEAKJJBVSA-N
XLogP4.85
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1276415
4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 4318087
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
4-[3-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1268964
methyl 4-[3-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126240380
3-[[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 21214485
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-iodophenyl)prop-2-enamide
CID 4259459
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 3827404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (CID 21215975) is 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(\C#N)C(=O)NCCc2c[nH]c3ccccc23)c1C.
What is the InChIKey of 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is VEYONJHNNYJWDW-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-17-12-20(28(34)35)8-9-26(17)32-18(2)13-22(19(32)3)14-23(15-29)27(33)30-11-10-21-16-31-25-7-5-4-6-24(21)25/h4-9,12-14,16,31H,10-11H2,1-3H3,(H,30,33)(H,34,35)/b23-14+.
What are the key properties of 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 21215975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).