N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide

C31H26ClN3O2 — CID 45036584

IUPACN-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
SMILESCOc1ccc2c(c1)CCC1C2=NN(C(=O)Nc2ccc(Cl)cc2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-37-26-16-18-27-23(19-26)11-17-28-29(27)34-35(31(36)33-25-14-12-24(32)13-15-25)30(28)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,12-16,18-19,28,30H,11,17H2,1H3,(H,33,36)
InChIKeyYXVGVHYGTVHQMC-UHFFFAOYSA-N
MW508.02 g/mol
LogP7.57
Rot. Bonds4

About N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide

N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (PubChem CID 45036584) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
PubChem CID45036584
Molecular FormulaC31H26ClN3O2
Molecular Weight508.02 g/mol
Exact Mass507.17
IUPAC NameN-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
SMILESCOc1ccc2c(c1)CCC1C2=NN(C(=O)Nc2ccc(Cl)cc2)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-37-26-16-18-27-23(19-26)11-17-28-29(27)34-35(31(36)33-25-14-12-24(32)13-15-25)30(28)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,12-16,18-19,28,30H,11,17H2,1H3,(H,33,36)
InChIKeyYXVGVHYGTVHQMC-UHFFFAOYSA-N
XLogP7.57
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,3aR)-7-methoxy-3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 872521
N-(4-chlorophenyl)-6,7-dimethoxy-3-phenyl-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56931865
N,3-bis(4-chlorophenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazole-2-carboxamide
CID 56693383
methyl 3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxylate
CID 3714686
1-[(3R,3aS)-3-(4-bromophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7118043
(3S,3aR)-N-(4-chlorophenyl)-3-thiophen-2-yl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 7195357
1-[(3R,3aS)-3-(2-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 7453498
(E)-4-[(3S,3aS)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340469
(E)-4-[(3S,3aR)-3-(4-fluorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]pent-3-en-2-one
CID 7340471
2-[(3S,3aR)-3-(4-chlorophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-(4-chlorophenyl)-1,3-thiazole
CID 139229418
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
1-[8-methoxy-3-(4-methylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
CID 22332037

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide (CID 45036584) is N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is COc1ccc2c(c1)CCC1C2=NN(C(=O)Nc2ccc(Cl)cc2)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
The InChIKey is YXVGVHYGTVHQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-37-26-16-18-27-23(19-26)11-17-28-29(27)34-35(31(36)33-25-14-12-24(32)13-15-25)30(28)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,12-16,18-19,28,30H,11,17H2,1H3,(H,33,36).
What are the key properties of N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide?
N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-methoxy-3-(4-phenylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide is sourced from PubChem (CID 45036584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).