1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid

C27H32ClNO3 — CID 11282436

IUPAC1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid
SMILESCCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H32ClNO3/c1-3-4-5-6-7-8-9-10-11-23-19(2)29(26(30)20-12-15-22(28)16-13-20)25-17-14-21(27(31)32)18-24(23)25/h12-18H,3-11H2,1-2H3,(H,31,32)
InChIKeyXAMGDHNBSPXOBY-UHFFFAOYSA-N
MW454.01 g/mol
LogP7.67
Rot. Bonds11

About 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid

1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid (PubChem CID 11282436) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid
PubChem CID11282436
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Name1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid
SMILESCCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C27H32ClNO3/c1-3-4-5-6-7-8-9-10-11-23-19(2)29(26(30)20-12-15-22(28)16-13-20)25-17-14-21(27(31)32)18-24(23)25/h12-18H,3-11H2,1-2H3,(H,31,32)
InChIKeyXAMGDHNBSPXOBY-UHFFFAOYSA-N
XLogP7.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid?
The IUPAC name of 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid (CID 11282436) is 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid?
The canonical SMILES for 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid is CCCCCCCCCCc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid?
The InChIKey is XAMGDHNBSPXOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO3/c1-3-4-5-6-7-8-9-10-11-23-19(2)29(26(30)20-12-15-22(28)16-13-20)25-17-14-21(27(31)32)18-24(23)25/h12-18H,3-11H2,1-2H3,(H,31,32).
What are the key properties of 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid?
1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid has a molecular weight of 454.01 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-3-decyl-2-methylindole-5-carboxylic acid is sourced from PubChem (CID 11282436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).