3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

C31H26Cl2N4O4 — CID 129237151

IUPAC3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)N2C=CC=C(Cl)/C2=C/C=O)cccc1-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12
InChIInChI=1S/C31H26Cl2N4O4/c1-16-18(6-4-8-23(16)36-30(40)37-12-5-7-21(32)25(37)11-13-38)26-22(33)15-20(29(34)39)28-27(26)19-10-9-17(31(2,3)41)14-24(19)35-28/h4-15,35,41H,1-3H3,(H2,34,39)(H,36,40)/b25-11-
InChIKeyCRKUIWXWBXAXDT-GATIEOLUSA-N
MW589.48 g/mol
LogP6.84
Rot. Bonds5

About 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide

3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (PubChem CID 129237151) has the molecular formula C31H26Cl2N4O4 and a molecular weight of 589.48 g/mol. Its IUPAC name is 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
PubChem CID129237151
Molecular FormulaC31H26Cl2N4O4
Molecular Weight589.48 g/mol
Exact Mass588.13
IUPAC Name3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
SMILESCc1c(NC(=O)N2C=CC=C(Cl)/C2=C/C=O)cccc1-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12
InChIInChI=1S/C31H26Cl2N4O4/c1-16-18(6-4-8-23(16)36-30(40)37-12-5-7-21(32)25(37)11-13-38)26-22(33)15-20(29(34)39)28-27(26)19-10-9-17(31(2,3)41)14-24(19)35-28/h4-15,35,41H,1-3H3,(H2,34,39)(H,36,40)/b25-11-
InChIKeyCRKUIWXWBXAXDT-GATIEOLUSA-N
XLogP6.84
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.48
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 137429145
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141365987
3-fluoro-4-[3-(7-fluoro-2,4-dioxo-4aH-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 127053890
7-(2-hydroxypropan-2-yl)-4-[4-[(2-methyl-3-oxopropyl)amino]phenyl]-9H-carbazole-1-carboxamide
CID 175009357
4-[3-(6-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 162646229
4-[3-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 59375151
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
7-(2-hydroxypropan-2-yl)-4-[3-[methyl(prop-2-enoyl)amino]phenyl]-9H-carbazole-1-carboxamide
CID 130362292
7-(cyclopentylmethylamino)-4-[3-[(4-fluorobenzoyl)amino]-2-methylphenyl]-9H-carbazole-1-carboxamide
CID 141366153
4-[2-methyl-3-[(2-methyl-2-phenylpropanoyl)amino]phenyl]-7-(4-methylpiperazine-1-carbonyl)-9H-carbazole-1-carboxamide
CID 141366107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide (CID 129237151) is 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is Cc1c(NC(=O)N2C=CC=C(Cl)/C2=C/C=O)cccc1-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c12.
What is the InChIKey of 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
The InChIKey is CRKUIWXWBXAXDT-GATIEOLUSA-N. The full InChI is InChI=1S/C31H26Cl2N4O4/c1-16-18(6-4-8-23(16)36-30(40)37-12-5-7-21(32)25(37)11-13-38)26-22(33)15-20(29(34)39)28-27(26)19-10-9-17(31(2,3)41)14-24(19)35-28/h4-15,35,41H,1-3H3,(H2,34,39)(H,36,40)/b25-11-.
What are the key properties of 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide?
3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide has a molecular weight of 589.48 g/mol, XLogP of 6.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[[(2Z)-3-chloro-2-(2-oxoethylidene)pyridine-1-carbonyl]amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 129237151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).