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

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Related Compounds

4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
CID 71077172
4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide
CID 71077064
4-bromo-N-(cycloheptylmethyl)-1-ethylindole-3-carboxamide
CID 58011456
4-bromo-N-(2-cycloheptylethyl)-1-(2-hydroxyethyl)indole-3-carboxamide
CID 58011335
N-(cycloheptylmethyl)-4-methyl-1-propylindole-3-carboxamide
CID 58011311
4-chloro-N-(cyclohexylmethyl)-1-(oxolan-3-yl)indole-3-carboxamide
CID 121393387
4-bromo-N-(cycloheptylmethyl)-1-[4-(2-hydroxyethoxy)butyl]indazole-3-carboxamide
CID 123979565
N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
CID 71078632
CID 89144935
CID 89144935
2-bromo-N-(cyclopentylmethyl)-6-fluorobenzamide
CID 115678359
3-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 103988581
N-(cyclohexylmethyl)-2,3-dihydroxybenzamide
CID 56679854

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).