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

C23H27ClN4O3S — CID 90027982

IUPAC1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCC(C)(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIInChI=1S/C23H27ClN4O3S/c1-23(2,3)28-20-8-9-25-14-21(20)27(22(28)29)15-18-13-16-12-17(24)6-7-19(16)26(18)10-5-11-32(4,30)31/h6-9,12-14H,5,10-11,15H2,1-4H3
InChIKeyWBULURWMRZCXEQ-UHFFFAOYSA-N
MW475.01 g/mol
LogP4.04
Rot. Bonds6

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

1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 90027982) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID90027982
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCC(C)(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21
InChIInChI=1S/C23H27ClN4O3S/c1-23(2,3)28-20-8-9-25-14-21(20)27(22(28)29)15-18-13-16-12-17(24)6-7-19(16)26(18)10-5-11-32(4,30)31/h6-9,12-14H,5,10-11,15H2,1-4H3
InChIKeyWBULURWMRZCXEQ-UHFFFAOYSA-N
XLogP4.04
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 90027982) is 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is CC(C)(C)n1c(=O)n(Cc2cc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2cnccc21.
What is the InChIKey of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is WBULURWMRZCXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-23(2,3)28-20-8-9-25-14-21(20)27(22(28)29)15-18-13-16-12-17(24)6-7-19(16)26(18)10-5-11-32(4,30)31/h6-9,12-14H,5,10-11,15H2,1-4H3.
What are the key properties of 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 475.01 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 90027982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).