5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride

C32H37ClN2O5 — CID 173005315

IUPAC5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CN(C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.Cl
InChIInChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyGKGDNNJZNJAFAB-UHFFFAOYSA-N
MW565.11 g/mol
LogP7.02
Rot. Bonds9

About 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride

5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride (PubChem CID 173005315) has the molecular formula C32H37ClN2O5 and a molecular weight of 565.11 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
PubChem CID173005315
Molecular FormulaC32H37ClN2O5
Molecular Weight565.11 g/mol
Exact Mass564.24
IUPAC Name5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(CN(C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.Cl
InChIInChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H
InChIKeyGKGDNNJZNJAFAB-UHFFFAOYSA-N
XLogP7.02
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride (CID 173005315) is 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride is CC(C)Oc1ccc(-n2c(C(=O)O)c(CN(C)CC(=O)O)c3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1.Cl.
What is the InChIKey of 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?
The InChIKey is GKGDNNJZNJAFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5.ClH/c1-20(2)39-25-14-12-24(13-15-25)34-28-16-9-22(21-7-10-23(11-8-21)32(3,4)5)17-26(28)27(30(34)31(37)38)18-33(6)19-29(35)36;/h7-17,20H,18-19H2,1-6H3,(H,35,36)(H,37,38);1H.
What are the key properties of 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride?
5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride has a molecular weight of 565.11 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-3-[[carboxymethyl(methyl)amino]methyl]-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 173005315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).