ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate

C19H18ClNO3 — CID 91666639

IUPACethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-3-24-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(23-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3
InChIKeyUZQSAXASEOTAKB-UHFFFAOYSA-N
MW343.81 g/mol
LogP4.73
Rot. Bonds5

About ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate

ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate (PubChem CID 91666639) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
PubChem CID91666639
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Nameethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1ccccc1
InChIInChI=1S/C19H18ClNO3/c1-3-24-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(23-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3
InChIKeyUZQSAXASEOTAKB-UHFFFAOYSA-N
XLogP4.73
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-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 ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate (CID 91666639) is ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C(OC)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate?
The InChIKey is UZQSAXASEOTAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-3-24-19(22)17-16(14-11-13(20)9-10-15(14)21-17)18(23-2)12-7-5-4-6-8-12/h4-11,18,21H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate?
ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-3-[methoxy(phenyl)methyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 91666639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).