8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H22ClN5O2 — CID 22291802

IUPAC8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-n3cccc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C29H22ClN5O2/c30-25-6-2-1-5-22(25)29(37)32-19-9-7-18-8-14-23-26(28(31)36)33-35(27(23)24(18)17-19)21-12-10-20(11-13-21)34-15-3-4-16-34/h1-7,9-13,15-17H,8,14H2,(H2,31,36)(H,32,37)
InChIKeyGWRDPPYPOLBQJK-UHFFFAOYSA-N
MW507.98 g/mol
LogP5.43
Rot. Bonds5

About 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291802) has the molecular formula C29H22ClN5O2 and a molecular weight of 507.98 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291802
Molecular FormulaC29H22ClN5O2
Molecular Weight507.98 g/mol
Exact Mass507.15
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-n3cccc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C29H22ClN5O2/c30-25-6-2-1-5-22(25)29(37)32-19-9-7-18-8-14-23-26(28(31)36)33-35(27(23)24(18)17-19)21-12-10-20(11-13-21)34-15-3-4-16-34/h1-7,9-13,15-17H,8,14H2,(H2,31,36)(H,32,37)
InChIKeyGWRDPPYPOLBQJK-UHFFFAOYSA-N
XLogP5.43
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291802) is 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(-n3cccc3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is GWRDPPYPOLBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O2/c30-25-6-2-1-5-22(25)29(37)32-19-9-7-18-8-14-23-26(28(31)36)33-35(27(23)24(18)17-19)21-12-10-20(11-13-21)34-15-3-4-16-34/h1-7,9-13,15-17H,8,14H2,(H2,31,36)(H,32,37).
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 507.98 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).