ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate

C20H18BrNO2 — CID 70694871

IUPACethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C1(c2ccccc2)CC1
InChIInChI=1S/C20H18BrNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3
InChIKeyKRFFJJBKNZBQEV-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.19
Rot. Bonds4

About ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate

ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate (PubChem CID 70694871) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
PubChem CID70694871
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Nameethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C1(c2ccccc2)CC1
InChIInChI=1S/C20H18BrNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3
InChIKeyKRFFJJBKNZBQEV-UHFFFAOYSA-N
XLogP5.19
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethyl 5-bromo-3-(1-phenylcyclopropyl)-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-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate (CID 70694871) is ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1C1(c2ccccc2)CC1.
What is the InChIKey of ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
The InChIKey is KRFFJJBKNZBQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-2-24-19(23)18-17(15-12-14(21)8-9-16(15)22-18)20(10-11-20)13-6-4-3-5-7-13/h3-9,12,22H,2,10-11H2,1H3.
What are the key properties of ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate?
ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(1-phenylcyclopropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 70694871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).