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

C29H25ClN4O3 — CID 22291500

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(/C=C/CCO)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C29H25ClN4O3/c30-25-7-2-1-6-22(25)29(37)32-20-12-10-19-11-15-23-26(28(31)36)33-34(27(23)24(19)17-20)21-13-8-18(9-14-21)5-3-4-16-35/h1-3,5-10,12-14,17,35H,4,11,15-16H2,(H2,31,36)(H,32,37)/b5-3+
InChIKeyLICOKNIODICCEX-HWKANZROSA-N
MW513.00 g/mol
LogP5.04
Rot. Bonds7

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

8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291500) has the molecular formula C29H25ClN4O3 and a molecular weight of 513.00 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291500
Molecular FormulaC29H25ClN4O3
Molecular Weight513.00 g/mol
Exact Mass512.16
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(/C=C/CCO)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C29H25ClN4O3/c30-25-7-2-1-6-22(25)29(37)32-20-12-10-19-11-15-23-26(28(31)36)33-34(27(23)24(19)17-20)21-13-8-18(9-14-21)5-3-4-16-35/h1-3,5-10,12-14,17,35H,4,11,15-16H2,(H2,31,36)(H,32,37)/b5-3+
InChIKeyLICOKNIODICCEX-HWKANZROSA-N
XLogP5.04
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291500) is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(/C=C/CCO)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is LICOKNIODICCEX-HWKANZROSA-N. The full InChI is InChI=1S/C29H25ClN4O3/c30-25-7-2-1-6-22(25)29(37)32-20-12-10-19-11-15-23-26(28(31)36)33-34(27(23)24(19)17-20)21-13-8-18(9-14-21)5-3-4-16-35/h1-3,5-10,12-14,17,35H,4,11,15-16H2,(H2,31,36)(H,32,37)/b5-3+.
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 513.00 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-4-hydroxybut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).