4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide

C21H27BrN2O2 — CID 71077064

IUPAC4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cn(CC2COC2)c2cccc(Br)c12
InChIInChI=1S/C21H27BrN2O2/c22-18-8-5-9-19-20(18)17(12-24(19)11-16-13-26-14-16)21(25)23-10-15-6-3-1-2-4-7-15/h5,8-9,12,15-16H,1-4,6-7,10-11,13-14H2,(H,23,25)
InChIKeyHPKHZTPJZGAOFP-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.75
Rot. Bonds5

About 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide

4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide (PubChem CID 71077064) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide
PubChem CID71077064
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCCCCC1)c1cn(CC2COC2)c2cccc(Br)c12
InChIInChI=1S/C21H27BrN2O2/c22-18-8-5-9-19-20(18)17(12-24(19)11-16-13-26-14-16)21(25)23-10-15-6-3-1-2-4-7-15/h5,8-9,12,15-16H,1-4,6-7,10-11,13-14H2,(H,23,25)
InChIKeyHPKHZTPJZGAOFP-UHFFFAOYSA-N
XLogP4.75
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide (CID 71077064) is 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide is O=C(NCC1CCCCCC1)c1cn(CC2COC2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide?
The InChIKey is HPKHZTPJZGAOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c22-18-8-5-9-19-20(18)17(12-24(19)11-16-13-26-14-16)21(25)23-10-15-6-3-1-2-4-7-15/h5,8-9,12,15-16H,1-4,6-7,10-11,13-14H2,(H,23,25).
What are the key properties of 4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide?
4-bromo-N-(cycloheptylmethyl)-1-(oxetan-3-ylmethyl)indole-3-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 4.75, 5 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-(oxetan-3-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 71077064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).