2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid

C28H26N2O2 — CID 134906865

IUPAC2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid
SMILESCc1[nH]c2cc(C(c3ccc4c(C)c(C)[nH]c4c3)c3ccccc3C(=O)O)ccc2c1C
InChIInChI=1S/C28H26N2O2/c1-15-17(3)29-25-13-19(9-11-21(15)25)27(23-7-5-6-8-24(23)28(31)32)20-10-12-22-16(2)18(4)30-26(22)14-20/h5-14,27,29-30H,1-4H3,(H,31,32)
InChIKeyDMTGJWZVGLSOKJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.76
Rot. Bonds4

About 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid

2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid (PubChem CID 134906865) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid
PubChem CID134906865
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid
SMILESCc1[nH]c2cc(C(c3ccc4c(C)c(C)[nH]c4c3)c3ccccc3C(=O)O)ccc2c1C
InChIInChI=1S/C28H26N2O2/c1-15-17(3)29-25-13-19(9-11-21(15)25)27(23-7-5-6-8-24(23)28(31)32)20-10-12-22-16(2)18(4)30-26(22)14-20/h5-14,27,29-30H,1-4H3,(H,31,32)
InChIKeyDMTGJWZVGLSOKJ-UHFFFAOYSA-N
XLogP6.76
TPSA68.88 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 2063433
Caulerpin
CID 5326018
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
3-methyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 2791194
2-(1H-indol-2-yl)benzoic acid
CID 711638
2,3-diphenyl-1H-indole-7-carboxylic acid
CID 5003498
4-[5-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-1H-pyrrol-2-yl]-benzoic acid
CID 14726558
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
US9682968, Example-25a (+)
CID 90466447
US10266491, Example 37
CID 130362292
US10266491, Example 4
CID 130362493

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid?
The IUPAC name of 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid (CID 134906865) is 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid?
The canonical SMILES for 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid is Cc1[nH]c2cc(C(c3ccc4c(C)c(C)[nH]c4c3)c3ccccc3C(=O)O)ccc2c1C.
What is the InChIKey of 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid?
The InChIKey is DMTGJWZVGLSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-15-17(3)29-25-13-19(9-11-21(15)25)27(23-7-5-6-8-24(23)28(31)32)20-10-12-22-16(2)18(4)30-26(22)14-20/h5-14,27,29-30H,1-4H3,(H,31,32).
What are the key properties of 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid?
2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 6.76, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,3-dimethyl-1H-indol-6-yl)methyl]benzoic acid is sourced from PubChem (CID 134906865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).