3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one

C23H26ClN5O5S2 — CID 90027852

IUPAC3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CN(S(C)(=O)=O)C3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O5S2/c1-35(31,32)9-3-8-27-18(11-16-10-17(24)4-5-20(16)27)15-28-22-12-25-7-6-21(22)29(23(28)30)19-13-26(14-19)36(2,33)34/h4-7,10-12,19H,3,8-9,13-15H2,1-2H3
InChIKeyATJVTFOLWQWDLN-UHFFFAOYSA-N
MW552.08 g/mol
LogP2.11
Rot. Bonds8

About 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 90027852) has the molecular formula C23H26ClN5O5S2 and a molecular weight of 552.08 g/mol. Its IUPAC name is 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID90027852
Molecular FormulaC23H26ClN5O5S2
Molecular Weight552.08 g/mol
Exact Mass551.11
IUPAC Name3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CN(S(C)(=O)=O)C3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5O5S2/c1-35(31,32)9-3-8-27-18(11-16-10-17(24)4-5-20(16)27)15-28-22-12-25-7-6-21(22)29(23(28)30)19-13-26(14-19)36(2,33)34/h4-7,10-12,19H,3,8-9,13-15H2,1-2H3
InChIKeyATJVTFOLWQWDLN-UHFFFAOYSA-N
XLogP2.11
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.08
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Rilematovir
CID 118892432
1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
CID 122522807
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 57405067
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylcyclopropyl)imidazo[4,5-c]pyridin-2-one
CID 90027290
4-[5-Chloro-2-[[1-(4-methylsulfonylphenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile
CID 118023792
3-[[5-Chloro-1-(4-fluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 140242406
4-[5-Chloro-2-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]indol-1-yl]butanenitrile
CID 156010486
3-[[5-Chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(cyclopropylmethyl)imidazo[4,5-c]pyridin-2-one
CID 156010901
3-[[5-Chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156017198
US10189838, Example 3-1
CID 86293479
US10189838, Example 4-1
CID 86293481
US10189838, Example 10
CID 86293483

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one (CID 90027852) is 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one is CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CN(S(C)(=O)=O)C3)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is ATJVTFOLWQWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5S2/c1-35(31,32)9-3-8-27-18(11-16-10-17(24)4-5-20(16)27)15-28-22-12-25-7-6-21(22)29(23(28)30)19-13-26(14-19)36(2,33)34/h4-7,10-12,19H,3,8-9,13-15H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 552.08 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(1-methylsulfonylazetidin-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 90027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).