3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid

C31H25N3O3 — CID 146000639

IUPAC3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5cnn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C31H25N3O3/c1-37-28-7-3-5-22(15-28)19-33-13-12-23-8-9-24(16-29(23)33)25-10-11-27-18-32-34(30(27)17-25)20-21-4-2-6-26(14-21)31(35)36/h2-18H,19-20H2,1H3,(H,35,36)
InChIKeyKIULQLSMCPAQHZ-UHFFFAOYSA-N
MW487.56 g/mol
LogP6.46
Rot. Bonds7

About 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid

3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid (PubChem CID 146000639) has the molecular formula C31H25N3O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
PubChem CID146000639
Molecular FormulaC31H25N3O3
Molecular Weight487.56 g/mol
Exact Mass487.19
IUPAC Name3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(Cn2ccc3ccc(-c4ccc5cnn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIInChI=1S/C31H25N3O3/c1-37-28-7-3-5-22(15-28)19-33-13-12-23-8-9-24(16-29(23)33)25-10-11-27-18-32-34(30(27)17-25)20-21-4-2-6-26(14-21)31(35)36/h2-18H,19-20H2,1H3,(H,35,36)
InChIKeyKIULQLSMCPAQHZ-UHFFFAOYSA-N
XLogP6.46
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[(1-Ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 141736367
N-[3-(dimethylamino)propyl]-N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52935059
N-[(3-methoxyphenyl)methyl]-N,1-dimethyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 57402100
4-(1-Benzhydryl-5-cyano-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 9934500
4-(1-Benzhydryl-5-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373357
4-(1-Benzhydryl-5-fluoro-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid
CID 18373374
N-[(3-methoxyphenyl)methyl]-1-phenyl-6-(1H-pyrazol-4-yl)indole-3-carboxamide
CID 52934146
3-[[6-[3-[(3-Carboxyphenyl)methoxy]phenyl]indol-1-yl]methyl]benzoic acid
CID 53345607
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
3-[[6-[1-[(3-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682147
3-[(1-Acetyl-5-methoxyindole-3-carbonyl)amino]-5-(1-methylpyrazol-4-yl)benzoic acid
CID 145957310
3-((6-(1-((3-Methoxycarbonylphenyl)methyl)indol-6-yl)indol-1-yl)methyl)benzoic acid
CID 90682142

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid (CID 146000639) is 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid is COc1cccc(Cn2ccc3ccc(-c4ccc5cnn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1.
What is the InChIKey of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid?
The InChIKey is KIULQLSMCPAQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3/c1-37-28-7-3-5-22(15-28)19-33-13-12-23-8-9-24(16-29(23)33)25-10-11-27-18-32-34(30(27)17-25)20-21-4-2-6-26(14-21)31(35)36/h2-18H,19-20H2,1H3,(H,35,36).
What are the key properties of 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid?
3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid has a molecular weight of 487.56 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[1-[(3-methoxyphenyl)methyl]indol-6-yl]indazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146000639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).