4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide

C27H24ClN5O2 — CID 4318087

IUPAC4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2/c1-17-13-21(18(2)33(17)32-27(35)19-7-9-23(28)10-8-19)14-22(15-29)26(34)30-12-11-20-16-31-25-6-4-3-5-24(20)25/h3-10,13-14,16,31H,11-12H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyZGIIADRLQFUDPM-UHFFFAOYSA-N
MW485.98 g/mol
LogP4.89
Rot. Bonds7

About 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide

4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 4318087) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID4318087
Molecular FormulaC27H24ClN5O2
Molecular Weight485.98 g/mol
Exact Mass485.16
IUPAC Name4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN5O2/c1-17-13-21(18(2)33(17)32-27(35)19-7-9-23(28)10-8-19)14-22(15-29)26(34)30-12-11-20-16-31-25-6-4-3-5-24(20)25/h3-10,13-14,16,31H,11-12H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyZGIIADRLQFUDPM-UHFFFAOYSA-N
XLogP4.89
TPSA102.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 54.89
H-Bond Donors ≤ 53
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'}

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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-[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
(Z)-3-(5-chloro-2-ethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 126110777
N-[3-[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126215785
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 1133291
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
(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
(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 99886625

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of 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) is 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide is Cc1cc(C=C(C#N)C(=O)NCCc2c[nH]c3ccccc23)c(C)n1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is ZGIIADRLQFUDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-17-13-21(18(2)33(17)32-27(35)19-7-9-23(28)10-8-19)14-22(15-29)26(34)30-12-11-20-16-31-25-6-4-3-5-24(20)25/h3-10,13-14,16,31H,11-12H2,1-2H3,(H,30,34)(H,32,35).
What are the key properties of 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide?
4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 485.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 4318087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).