3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C22H23ClN4O2 — CID 57405392

IUPAC3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3ccc(Cl)cc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C22H23ClN4O2/c23-16-4-3-15-11-18(25(20(15)12-16)9-1-2-10-28)14-26-21-13-24-8-7-19(21)27(22(26)29)17-5-6-17/h3-4,7-8,11-13,17,28H,1-2,5-6,9-10,14H2
InChIKeyWITHOBURGRKGEF-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.96
Rot. Bonds7

About 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 57405392) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID57405392
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2cc3ccc(Cl)cc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C22H23ClN4O2/c23-16-4-3-15-11-18(25(20(15)12-16)9-1-2-10-28)14-26-21-13-24-8-7-19(21)27(22(26)29)17-5-6-17/h3-4,7-8,11-13,17,28H,1-2,5-6,9-10,14H2
InChIKeyWITHOBURGRKGEF-UHFFFAOYSA-N
XLogP3.96
TPSA64.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.96
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-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 57405392) is 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2cc3ccc(Cl)cc3n2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is WITHOBURGRKGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c23-16-4-3-15-11-18(25(20(15)12-16)9-1-2-10-28)14-26-21-13-24-8-7-19(21)27(22(26)29)17-5-6-17/h3-4,7-8,11-13,17,28H,1-2,5-6,9-10,14H2.
What are the key properties of 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 410.91 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-1-(4-hydroxybutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 57405392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).