methyl 1-(4-chlorobenzoyl)indole-3-carboxylate

C17H12ClNO3 — CID 703704

IUPACmethyl 1-(4-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyXOVMPUKIBJYVAQ-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.77
Rot. Bonds2

About methyl 1-(4-chlorobenzoyl)indole-3-carboxylate

methyl 1-(4-chlorobenzoyl)indole-3-carboxylate (PubChem CID 703704) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is methyl 1-(4-chlorobenzoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorobenzoyl)indole-3-carboxylate
PubChem CID703704
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Namemethyl 1-(4-chlorobenzoyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C17H12ClNO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3
InChIKeyXOVMPUKIBJYVAQ-UHFFFAOYSA-N
XLogP3.77
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(4-chlorobenzoyl)indole-3-carboxylate 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 methyl 1-(4-chlorobenzoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorobenzoyl)indole-3-carboxylate (CID 703704) is methyl 1-(4-chlorobenzoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorobenzoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorobenzoyl)indole-3-carboxylate is COC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of methyl 1-(4-chlorobenzoyl)indole-3-carboxylate?
The InChIKey is XOVMPUKIBJYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-22-17(21)14-10-19(15-5-3-2-4-13(14)15)16(20)11-6-8-12(18)9-7-11/h2-10H,1H3.
What are the key properties of methyl 1-(4-chlorobenzoyl)indole-3-carboxylate?
methyl 1-(4-chlorobenzoyl)indole-3-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorobenzoyl)indole-3-carboxylate is sourced from PubChem (CID 703704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).