1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid

C24H26ClNO3 — CID 10223376

IUPAC1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
SMILESCCCc1c(C(=O)CC(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClNO3/c1-4-7-20-23(22(27)12-15(2)3)18-11-10-16(24(28)29)13-21(18)26(20)14-17-8-5-6-9-19(17)25/h5-6,8-11,13,15H,4,7,12,14H2,1-3H3,(H,28,29)
InChIKeyHGGBDTFMRCEOCP-UHFFFAOYSA-N
MW411.93 g/mol
LogP6.22
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid

1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid (PubChem CID 10223376) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
PubChem CID10223376
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid
SMILESCCCc1c(C(=O)CC(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClNO3/c1-4-7-20-23(22(27)12-15(2)3)18-11-10-16(24(28)29)13-21(18)26(20)14-17-8-5-6-9-19(17)25/h5-6,8-11,13,15H,4,7,12,14H2,1-3H3,(H,28,29)
InChIKeyHGGBDTFMRCEOCP-UHFFFAOYSA-N
XLogP6.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylate
CID 10137253
1-[(2-chlorophenyl)methyl]-3-hexadecyl-2-propylindole-6-carboxylic acid
CID 150752665
methyl 1-[(2-chlorophenyl)methyl]-3-(2-ethoxyacetyl)-2-propylindole-6-carboxylate
CID 22627302
1-[(2-cyanophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylic acid
CID 22627202
1-[(2-chlorophenyl)methyl]-3-(morpholine-4-carbonyl)-2-propylindole-6-carboxamide
CID 22627368
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-5-carboxylate
CID 22627488
methyl 1-[(2-chlorophenyl)methyl]-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylate
CID 22627324
3-(2-methylpropanoyl)-1-[(2-phenylphenyl)methyl]-2-propylindole-6-carboxamide
CID 22627505
2-acetyl-1-[(2-chlorophenyl)methyl]-3-methylindole-6-carboxylic acid
CID 22627306
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466
methyl 1-[(2-chlorophenyl)methyl]-2-(2-methylpropanoyl)-3-propylindole-6-carboxylate
CID 22627428
methyl 1-[(2-chlorophenyl)methyl]-3-(2-methylpropanoyl)-2-prop-1-en-2-ylindole-6-carboxylate
CID 67624107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid (CID 10223376) is 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid is CCCc1c(C(=O)CC(C)C)c2ccc(C(=O)O)cc2n1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid?
The InChIKey is HGGBDTFMRCEOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-4-7-20-23(22(27)12-15(2)3)18-11-10-16(24(28)29)13-21(18)26(20)14-17-8-5-6-9-19(17)25/h5-6,8-11,13,15H,4,7,12,14H2,1-3H3,(H,28,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid?
1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid has a molecular weight of 411.93 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(3-methylbutanoyl)-2-propylindole-6-carboxylic acid is sourced from PubChem (CID 10223376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).