3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid

C39H40N2O3 — CID 154688140

IUPAC3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid
SMILESCOCc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cc2c(C)n(Cc3ccccc3C)c3ccc(C(=O)O)cc23)cc1C
InChIInChI=1S/C39H40N2O3/c1-24-9-7-8-10-32(24)21-41-28(5)35(36-20-31(39(42)43)14-16-38(36)41)18-29-11-13-33(25(2)17-29)22-40-27(4)26(3)34-19-30(23-44-6)12-15-37(34)40/h7-17,19-20H,18,21-23H2,1-6H3,(H,42,43)
InChIKeyQJYAGYVLPFFDCK-UHFFFAOYSA-N
MW584.76 g/mol
LogP8.67
Rot. Bonds9

About 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid

3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid (PubChem CID 154688140) has the molecular formula C39H40N2O3 and a molecular weight of 584.76 g/mol. Its IUPAC name is 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid
PubChem CID154688140
Molecular FormulaC39H40N2O3
Molecular Weight584.76 g/mol
Exact Mass584.30
IUPAC Name3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid
SMILESCOCc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cc2c(C)n(Cc3ccccc3C)c3ccc(C(=O)O)cc23)cc1C
InChIInChI=1S/C39H40N2O3/c1-24-9-7-8-10-32(24)21-41-28(5)35(36-20-31(39(42)43)14-16-38(36)41)18-29-11-13-33(25(2)17-29)22-40-27(4)26(3)34-19-30(23-44-6)12-15-37(34)40/h7-17,19-20H,18,21-23H2,1-6H3,(H,42,43)
InChIKeyQJYAGYVLPFFDCK-UHFFFAOYSA-N
XLogP8.67
TPSA56.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid with MolForge

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Related Compounds

Cep-5214
CID 10275001
1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Indocate
CID 65776
Amindocate
CID 178144
Isoindolinone Urea derivative
CID 44394105
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid?
The IUPAC name of 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid (CID 154688140) is 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid is COCc1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cc2c(C)n(Cc3ccccc3C)c3ccc(C(=O)O)cc23)cc1C.
What is the InChIKey of 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid?
The InChIKey is QJYAGYVLPFFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O3/c1-24-9-7-8-10-32(24)21-41-28(5)35(36-20-31(39(42)43)14-16-38(36)41)18-29-11-13-33(25(2)17-29)22-40-27(4)26(3)34-19-30(23-44-6)12-15-37(34)40/h7-17,19-20H,18,21-23H2,1-6H3,(H,42,43).
What are the key properties of 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid?
3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid has a molecular weight of 584.76 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(methoxymethyl)-2,3-dimethylindol-1-yl]methyl]-3-methylphenyl]methyl]-2-methyl-1-[(2-methylphenyl)methyl]indole-5-carboxylic acid is sourced from PubChem (CID 154688140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).