6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid

C18H16BrNO3 — CID 150341853

IUPAC6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)c3cc(O)c(Br)cc3n2C)cc1
InChIInChI=1S/C18H16BrNO3/c1-10-3-5-11(6-4-10)7-15-17(18(22)23)12-8-16(21)13(19)9-14(12)20(15)2/h3-6,8-9,21H,7H2,1-2H3,(H,22,23)
InChIKeyGRWKKDRYXYBFHF-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.24
Rot. Bonds3

About 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid

6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid (PubChem CID 150341853) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
PubChem CID150341853
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid
SMILESCc1ccc(Cc2c(C(=O)O)c3cc(O)c(Br)cc3n2C)cc1
InChIInChI=1S/C18H16BrNO3/c1-10-3-5-11(6-4-10)7-15-17(18(22)23)12-8-16(21)13(19)9-14(12)20(15)2/h3-6,8-9,21H,7H2,1-2H3,(H,22,23)
InChIKeyGRWKKDRYXYBFHF-UHFFFAOYSA-N
XLogP4.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
3-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methylsulfanyl]benzoic acid
CID 129316193
ethyl 6-bromo-2-[(4-chlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 1070877
6-bromo-5-hydroxy-1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethylphenyl)sulfanylmethyl]indole-3-carboxamide
CID 177344293
3-methyl-4-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-5-carboxylic acid
CID 117224963
tert-butyl 6-bromo-2-[(2,6-dichlorophenyl)sulfanylmethyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 134132098
2-butyl-5-hydroxy-1-methylindole-3-carboxylic acid
CID 125426095
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid?
The IUPAC name of 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid (CID 150341853) is 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid.
What is the SMILES notation for 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid?
The canonical SMILES for 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid is Cc1ccc(Cc2c(C(=O)O)c3cc(O)c(Br)cc3n2C)cc1.
What is the InChIKey of 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid?
The InChIKey is GRWKKDRYXYBFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-10-3-5-11(6-4-10)7-15-17(18(22)23)12-8-16(21)13(19)9-14(12)20(15)2/h3-6,8-9,21H,7H2,1-2H3,(H,22,23).
What are the key properties of 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid?
6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid has a molecular weight of 374.23 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-hydroxy-1-methyl-2-[(4-methylphenyl)methyl]indole-3-carboxylic acid is sourced from PubChem (CID 150341853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).