3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C22H23BrN4O2 — CID 57405227

IUPAC3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Br)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C22H23BrN4O2/c23-16-3-6-19-15(11-16)12-18(25(19)9-1-2-10-28)14-26-21-13-24-8-7-20(21)27(22(26)29)17-4-5-17/h3,6-8,11-13,17,28H,1-2,4-5,9-10,14H2
InChIKeyNQKMOJOEYVFXFG-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.07
Rot. Bonds7

About 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 57405227) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID57405227
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3cc(Br)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C22H23BrN4O2/c23-16-3-6-19-15(11-16)12-18(25(19)9-1-2-10-28)14-26-21-13-24-8-7-20(21)27(22(26)29)17-4-5-17/h3,6-8,11-13,17,28H,1-2,4-5,9-10,14H2
InChIKeyNQKMOJOEYVFXFG-UHFFFAOYSA-N
XLogP4.07
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 57405227) is 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3cc(Br)ccc3n2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is NQKMOJOEYVFXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c23-16-3-6-19-15(11-16)12-18(25(19)9-1-2-10-28)14-26-21-13-24-8-7-20(21)27(22(26)29)17-4-5-17/h3,6-8,11-13,17,28H,1-2,4-5,9-10,14H2.
What are the key properties of 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 455.36 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 57405227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).