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

C31H24ClN5O2 — CID 22291450

IUPAC1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-c3cccc(N)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C31H24ClN5O2/c32-27-7-2-1-6-24(27)31(39)35-22-12-8-19-11-15-25-28(30(34)38)36-37(29(25)26(19)17-22)23-13-9-18(10-14-23)20-4-3-5-21(33)16-20/h1-10,12-14,16-17H,11,15,33H2,(H2,34,38)(H,35,39)
InChIKeyJJEXHNZUZPGEFF-UHFFFAOYSA-N
MW534.02 g/mol
LogP5.89
Rot. Bonds5

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

1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291450) has the molecular formula C31H24ClN5O2 and a molecular weight of 534.02 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291450
Molecular FormulaC31H24ClN5O2
Molecular Weight534.02 g/mol
Exact Mass533.16
IUPAC Name1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(-c3cccc(N)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C31H24ClN5O2/c32-27-7-2-1-6-24(27)31(39)35-22-12-8-19-11-15-25-28(30(34)38)36-37(29(25)26(19)17-22)23-13-9-18(10-14-23)20-4-3-5-21(33)16-20/h1-10,12-14,16-17H,11,15,33H2,(H2,34,38)(H,35,39)
InChIKeyJJEXHNZUZPGEFF-UHFFFAOYSA-N
XLogP5.89
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291450) is 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(-c3cccc(N)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is JJEXHNZUZPGEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O2/c32-27-7-2-1-6-24(27)31(39)35-22-12-8-19-11-15-25-28(30(34)38)36-37(29(25)26(19)17-22)23-13-9-18(10-14-23)20-4-3-5-21(33)16-20/h1-10,12-14,16-17H,11,15,33H2,(H2,34,38)(H,35,39).
What are the key properties of 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 534.02 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)phenyl]-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).