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

C23H31BrN2O2 — CID 71077172

IUPAC4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
SMILESO=C(NCCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12
InChIInChI=1S/C23H31BrN2O2/c24-20-8-5-9-21-22(20)19(14-26(21)13-11-18-15-28-16-18)23(27)25-12-10-17-6-3-1-2-4-7-17/h5,8-9,14,17-18H,1-4,6-7,10-13,15-16H2,(H,25,27)
InChIKeyRTEAMXWKNAQBOL-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.53
Rot. Bonds7

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

4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide (PubChem CID 71077172) has the molecular formula C23H31BrN2O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
PubChem CID71077172
Molecular FormulaC23H31BrN2O2
Molecular Weight447.42 g/mol
Exact Mass446.16
IUPAC Name4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
SMILESO=C(NCCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12
InChIInChI=1S/C23H31BrN2O2/c24-20-8-5-9-21-22(20)19(14-26(21)13-11-18-15-28-16-18)23(27)25-12-10-17-6-3-1-2-4-7-17/h5,8-9,14,17-18H,1-4,6-7,10-13,15-16H2,(H,25,27)
InChIKeyRTEAMXWKNAQBOL-UHFFFAOYSA-N
XLogP5.53
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(cycloheptylmethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide
CID 71077090
4-bromo-N-(2-cycloheptylethyl)-1-(2-hydroxyethyl)indole-3-carboxamide
CID 58011335
4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide
CID 71077064
4-bromo-N-(cycloheptylmethyl)-1-ethylindole-3-carboxamide
CID 58011456
2-bromo-N-(2-cyclohexylethyl)furan-3-carboxamide
CID 106852683
N-(cycloheptylmethyl)-4-methyl-1-propylindole-3-carboxamide
CID 58011311
N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
CID 71078632
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
2-bromo-N-(2-cyclobutylethyl)-3-methylbenzamide
CID 103855320
5-bromo-2-chloro-N-(2-cycloheptylethyl)benzamide
CID 100537060
4-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524562
2-amino-3-chloro-N-(2-cyclohexylethyl)benzamide
CID 115540134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide (CID 71077172) is 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide is O=C(NCCC1CCCCCC1)c1cn(CCC2COC2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
The InChIKey is RTEAMXWKNAQBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O2/c24-20-8-5-9-21-22(20)19(14-26(21)13-11-18-15-28-16-18)23(27)25-12-10-17-6-3-1-2-4-7-17/h5,8-9,14,17-18H,1-4,6-7,10-13,15-16H2,(H,25,27).
What are the key properties of 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide?
4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cycloheptylethyl)-1-[2-(oxetan-3-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 71077172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).