4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide

C22H29BrN2O2 — CID 71077090

IUPAC4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12
InChIInChI=1S/C22H29BrN2O2/c23-19-8-5-9-20-21(19)18(13-25(20)11-10-17-14-27-15-17)22(26)24-12-16-6-3-1-2-4-7-16/h5,8-9,13,16-17H,1-4,6-7,10-12,14-15H2,(H,24,26)
InChIKeyRMVUMTSRMJSHLO-UHFFFAOYSA-N
MW433.39 g/mol
LogP5.14
Rot. Bonds6

About 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide

4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide (PubChem CID 71077090) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
PubChem CID71077090
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Name4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12
InChIInChI=1S/C22H29BrN2O2/c23-19-8-5-9-20-21(19)18(13-25(20)11-10-17-14-27-15-17)22(26)24-12-16-6-3-1-2-4-7-16/h5,8-9,13,16-17H,1-4,6-7,10-12,14-15H2,(H,24,26)
InChIKeyRMVUMTSRMJSHLO-UHFFFAOYSA-N
XLogP5.14
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide 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 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The IUPAC name of 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide (CID 71077090) is 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide is O=C(NCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The InChIKey is RMVUMTSRMJSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c23-19-8-5-9-20-21(19)18(13-25(20)11-10-17-14-27-15-17)22(26)24-12-16-6-3-1-2-4-7-16/h5,8-9,13,16-17H,1-4,6-7,10-12,14-15H2,(H,24,26).
What are the key properties of 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 71077090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).