N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide

C22H27BrN2O3 — CID 71078632

IUPACN-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
SMILESO=C(NCC12CCC(CC1)CC2)c1cn(CC2(O)COC2)c2cccc(Br)c12
InChIInChI=1S/C22H27BrN2O3/c23-17-2-1-3-18-19(17)16(10-25(18)12-22(27)13-28-14-22)20(26)24-11-21-7-4-15(5-8-21)6-9-21/h1-3,10,15,27H,4-9,11-14H2,(H,24,26)
InChIKeyRWOSOMMUOVYHEV-UHFFFAOYSA-N
MW447.37 g/mol
LogP3.87
Rot. Bonds5

About N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide

N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide (PubChem CID 71078632) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
PubChem CID71078632
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide
SMILESO=C(NCC12CCC(CC1)CC2)c1cn(CC2(O)COC2)c2cccc(Br)c12
InChIInChI=1S/C22H27BrN2O3/c23-17-2-1-3-18-19(17)16(10-25(18)12-22(27)13-28-14-22)20(26)24-11-21-7-4-15(5-8-21)6-9-21/h1-3,10,15,27H,4-9,11-14H2,(H,24,26)
InChIKeyRWOSOMMUOVYHEV-UHFFFAOYSA-N
XLogP3.87
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide?
The IUPAC name of N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide (CID 71078632) is N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide?
The canonical SMILES for N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide is O=C(NCC12CCC(CC1)CC2)c1cn(CC2(O)COC2)c2cccc(Br)c12.
What is the InChIKey of N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide?
The InChIKey is RWOSOMMUOVYHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c23-17-2-1-3-18-19(17)16(10-25(18)12-22(27)13-28-14-22)20(26)24-11-21-7-4-15(5-8-21)6-9-21/h1-3,10,15,27H,4-9,11-14H2,(H,24,26).
What are the key properties of N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide?
N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[2.2.2]octanylmethyl)-4-bromo-1-[(3-hydroxyoxetan-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 71078632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).