4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

C18H22BrN3O3 — CID 167804602

IUPAC4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCC2(CCOCC2)CO1)c1c[nH]c2nccc(Br)c12
InChIInChI=1S/C18H22BrN3O3/c19-14-2-6-20-16-15(14)13(10-21-16)17(23)22-9-12-1-3-18(11-25-12)4-7-24-8-5-18/h2,6,10,12H,1,3-5,7-9,11H2,(H,20,21)(H,22,23)
InChIKeyHXDOJZMVHSXRKR-UHFFFAOYSA-N
MW408.30 g/mol
LogP3.03
Rot. Bonds3

About 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide

4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 167804602) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID167804602
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Name4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(NCC1CCC2(CCOCC2)CO1)c1c[nH]c2nccc(Br)c12
InChIInChI=1S/C18H22BrN3O3/c19-14-2-6-20-16-15(14)13(10-21-16)17(23)22-9-12-1-3-18(11-25-12)4-7-24-8-5-18/h2,6,10,12H,1,3-5,7-9,11H2,(H,20,21)(H,22,23)
InChIKeyHXDOJZMVHSXRKR-UHFFFAOYSA-N
XLogP3.03
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-3,5-dimethylpyridine-2-carboxamide
CID 136559330
N-(6-oxaspiro[3.5]nonan-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 166269415
N-(2-oxa-7-azaspiro[4.4]nonan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 167774200
N-[[(3R)-2,9-dioxaspiro[5.5]undecan-3-yl]methyl]-2-(4-methoxy-2-methylphenyl)acetamide
CID 164635535
4-bromo-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 59506850
4-amino-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81236289
4-methyl-N-(2-oxa-9-azaspiro[5.5]undecan-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 118741564
3-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 105068087
2-amino-N-(2-oxa-9-azaspiro[5.5]undecan-3-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 118741565
8-bromo-N-[[(2S)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 95741072
4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 110849466
N-(2-oxa-9-azaspiro[5.5]undecan-3-ylmethyl)oxolane-3-carboxamide
CID 134078636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 167804602) is 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(NCC1CCC2(CCOCC2)CO1)c1c[nH]c2nccc(Br)c12.
What is the InChIKey of 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is HXDOJZMVHSXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c19-14-2-6-20-16-15(14)13(10-21-16)17(23)22-9-12-1-3-18(11-25-12)4-7-24-8-5-18/h2,6,10,12H,1,3-5,7-9,11H2,(H,20,21)(H,22,23).
What are the key properties of 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide?
4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 408.30 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,9-dioxaspiro[5.5]undecan-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 167804602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).