2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid

C28H21N3O4 — CID 121362702

IUPAC2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid
SMILESCOc1ccc2c(C(=O)N(c3ccccc3)c3ccccc3)nn(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C28H21N3O4/c1-35-21-16-17-22-25(18-21)31(24-15-9-8-14-23(24)28(33)34)29-26(22)27(32)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18H,1H3,(H,33,34)
InChIKeyKYFMRKKQTLBOHT-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.71
Rot. Bonds6

About 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid

2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid (PubChem CID 121362702) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid
PubChem CID121362702
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid
SMILESCOc1ccc2c(C(=O)N(c3ccccc3)c3ccccc3)nn(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C28H21N3O4/c1-35-21-16-17-22-25(18-21)31(24-15-9-8-14-23(24)28(33)34)29-26(22)27(32)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18H,1H3,(H,33,34)
InChIKeyKYFMRKKQTLBOHT-UHFFFAOYSA-N
XLogP5.71
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-(4-methoxyphenyl)-N-phenylbenzamide
CID 23582269
1-[2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxy-5-methoxyphenyl]-N,N-diphenylindazole-3-carboxamide
CID 90645963
1-(3-benzoyl-6-methoxyindazol-1-yl)propan-2-one
CID 71010883
1-(3,3-dimethyl-2-oxobutyl)-6-methoxyindazole-3-carboxylic acid
CID 11737836
2-(3,6-dimethoxycarbazol-9-yl)benzene-1,3-dicarboxylic acid
CID 175202361
2-(2-carboxyphenyl)sulfinyl-4-methoxybenzoic acid
CID 102253869
1-(3-benzoyl-6-methoxyindazol-1-yl)-3,3-dimethylbutan-2-one
CID 10427954
(1-benzyl-6-methoxyindazol-3-yl)-phenylmethanone
CID 10472547
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
CID 171375610
CID 171375610
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(diphenylcarbamoyl)benzoate
CID 5253310
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid (CID 121362702) is 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid is COc1ccc2c(C(=O)N(c3ccccc3)c3ccccc3)nn(-c3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid?
The InChIKey is KYFMRKKQTLBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-35-21-16-17-22-25(18-21)31(24-15-9-8-14-23(24)28(33)34)29-26(22)27(32)30(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-18H,1H3,(H,33,34).
What are the key properties of 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid?
2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid has a molecular weight of 463.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diphenylcarbamoyl)-6-methoxyindazol-1-yl]benzoic acid is sourced from PubChem (CID 121362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).