2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide

C32H24ClN3O3 — CID 142223020

IUPAC2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide
SMILESO=Cc1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H24ClN3O3/c33-29-7-2-1-6-26(29)32(39)34-24-12-8-22-11-15-27-30(19-38)35-36(31(27)28(22)17-24)25-13-9-21(10-14-25)23-5-3-4-20(16-23)18-37/h1-10,12-14,16-17,19,37H,11,15,18H2,(H,34,39)
InChIKeySCSAKHLLYGDXPB-UHFFFAOYSA-N
MW534.02 g/mol
LogP6.52
Rot. Bonds6

About 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide

2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide (PubChem CID 142223020) has the molecular formula C32H24ClN3O3 and a molecular weight of 534.02 g/mol. Its IUPAC name is 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide
PubChem CID142223020
Molecular FormulaC32H24ClN3O3
Molecular Weight534.02 g/mol
Exact Mass533.15
IUPAC Name2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide
SMILESO=Cc1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C32H24ClN3O3/c33-29-7-2-1-6-26(29)32(39)34-24-12-8-22-11-15-27-30(19-38)35-36(31(27)28(22)17-24)25-13-9-21(10-14-25)23-5-3-4-20(16-23)18-37/h1-10,12-14,16-17,19,37H,11,15,18H2,(H,34,39)
InChIKeySCSAKHLLYGDXPB-UHFFFAOYSA-N
XLogP6.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2-chlorobenzoyl)amino]-1-(4-cyanophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291904
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 69411499
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[(4-amino-2-chlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10205787
6-chloro-N-[3-methyl-1-(4-methylsulfanylphenyl)-4,5-dihydrobenzo[g]indazol-8-yl]-1,3-benzodioxole-5-carboxamide;ethane;formamide
CID 142223291
1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 58818206
2-chloro-N-[3-formyl-1-(4-methylsulfanylphenyl)benzo[g]indazol-8-yl]benzamide
CID 142224443
2-chloro-N-[3-(hydroxymethyl)phenyl]pyridine-3-carboxamide
CID 51891437
8-[[5-chloro-2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53318191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide (CID 142223020) is 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide is O=Cc1nn(-c2ccc(-c3cccc(CO)c3)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide?
The InChIKey is SCSAKHLLYGDXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O3/c33-29-7-2-1-6-26(29)32(39)34-24-12-8-22-11-15-27-30(19-38)35-36(31(27)28(22)17-24)25-13-9-21(10-14-25)23-5-3-4-20(16-23)18-37/h1-10,12-14,16-17,19,37H,11,15,18H2,(H,34,39).
What are the key properties of 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide?
2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide has a molecular weight of 534.02 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-formyl-1-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydrobenzo[g]indazol-8-yl]benzamide is sourced from PubChem (CID 142223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).