1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride

C36H38ClN3O4 — CID 67664189

IUPAC1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride
SMILESCc1cc(C)cc(-c2c(CC(CCc3ccncc3)C(=O)OCc3ccccc3)c3cc(C(=O)O)ccc3n2CCN)c1.Cl
InChIInChI=1S/C36H37N3O4.ClH/c1-24-18-25(2)20-30(19-24)34-32(31-21-28(35(40)41)10-11-33(31)39(34)17-14-37)22-29(9-8-26-12-15-38-16-13-26)36(42)43-23-27-6-4-3-5-7-27;/h3-7,10-13,15-16,18-21,29H,8-9,14,17,22-23,37H2,1-2H3,(H,40,41);1H
InChIKeyWBYHAHAUGQFASN-UHFFFAOYSA-N
MW612.17 g/mol
LogP6.93
Rot. Bonds12

About 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride

1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride (PubChem CID 67664189) has the molecular formula C36H38ClN3O4 and a molecular weight of 612.17 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride
PubChem CID67664189
Molecular FormulaC36H38ClN3O4
Molecular Weight612.17 g/mol
Exact Mass611.26
IUPAC Name1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride
SMILESCc1cc(C)cc(-c2c(CC(CCc3ccncc3)C(=O)OCc3ccccc3)c3cc(C(=O)O)ccc3n2CCN)c1.Cl
InChIInChI=1S/C36H37N3O4.ClH/c1-24-18-25(2)20-30(19-24)34-32(31-21-28(35(40)41)10-11-33(31)39(34)17-14-37)22-29(9-8-26-12-15-38-16-13-26)36(42)43-23-27-6-4-3-5-7-27;/h3-7,10-13,15-16,18-21,29H,8-9,14,17,22-23,37H2,1-2H3,(H,40,41);1H
InChIKeyWBYHAHAUGQFASN-UHFFFAOYSA-N
XLogP6.93
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-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 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride (CID 67664189) is 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride is Cc1cc(C)cc(-c2c(CC(CCc3ccncc3)C(=O)OCc3ccccc3)c3cc(C(=O)O)ccc3n2CCN)c1.Cl.
What is the InChIKey of 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride?
The InChIKey is WBYHAHAUGQFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O4.ClH/c1-24-18-25(2)20-30(19-24)34-32(31-21-28(35(40)41)10-11-33(31)39(34)17-14-37)22-29(9-8-26-12-15-38-16-13-26)36(42)43-23-27-6-4-3-5-7-27;/h3-7,10-13,15-16,18-21,29H,8-9,14,17,22-23,37H2,1-2H3,(H,40,41);1H.
What are the key properties of 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride?
1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride has a molecular weight of 612.17 g/mol, XLogP of 6.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-(3,5-dimethylphenyl)-3-(2-phenylmethoxycarbonyl-4-pyridin-4-ylbutyl)indole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 67664189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).