3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid

C30H21NO6 — CID 139688814

IUPAC3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C30H21NO6/c32-29(33)22-6-2-1-5-21(22)19-11-9-18(10-12-19)16-31-24-8-4-3-7-23(24)27(28(31)30(34)35)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,32,33)(H,34,35)
InChIKeyHTSXQPXQAMBWKX-UHFFFAOYSA-N
MW491.50 g/mol
LogP6.15
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 139688814) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID139688814
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1ccccc1-c1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1
InChIInChI=1S/C30H21NO6/c32-29(33)22-6-2-1-5-21(22)19-11-9-18(10-12-19)16-31-24-8-4-3-7-23(24)27(28(31)30(34)35)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,32,33)(H,34,35)
InChIKeyHTSXQPXQAMBWKX-UHFFFAOYSA-N
XLogP6.15
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
CID 123899867
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
6-amino-2-(1,3-benzodioxol-5-ylmethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060750
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
4-(1,3-benzodioxol-5-yl)-1-[(4-methoxyphenyl)methyl]quinolin-2-one
CID 141068273
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(4-methoxyphenyl)methoxy]-3-phenylindole-2-carboxylic acid
CID 21479351
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-[(2-chloro-4-fluorophenyl)methyl]indole-2-carboxylic acid
CID 53207321
3-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-benzyl-6-methylindole-2-carboxylic acid
CID 53208829
3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
CID 71592127
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
CID 10945800

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid (CID 139688814) is 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1ccccc1-c1ccc(Cn2c(C(=O)O)c(-c3ccc4c(c3)OCO4)c3ccccc32)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is HTSXQPXQAMBWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO6/c32-29(33)22-6-2-1-5-21(22)19-11-9-18(10-12-19)16-31-24-8-4-3-7-23(24)27(28(31)30(34)35)20-13-14-25-26(15-20)37-17-36-25/h1-15H,16-17H2,(H,32,33)(H,34,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 491.50 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[[4-(2-carboxyphenyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 139688814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).