2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one

C27H25ClN4OS — CID 44592169

IUPAC2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCn1cc(CCN2CCCC2)c2ccc(-n3ccc4nc(-c5ccc(Cl)cc5)sc4c3=O)cc21
InChIInChI=1S/C27H25ClN4OS/c1-30-17-19(10-14-31-12-2-3-13-31)22-9-8-21(16-24(22)30)32-15-11-23-25(27(32)33)34-26(29-23)18-4-6-20(28)7-5-18/h4-9,11,15-17H,2-3,10,12-14H2,1H3
InChIKeyAAMWNCYHHIFEER-UHFFFAOYSA-N
MW489.04 g/mol
LogP5.90
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one

2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 44592169) has the molecular formula C27H25ClN4OS and a molecular weight of 489.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID44592169
Molecular FormulaC27H25ClN4OS
Molecular Weight489.04 g/mol
Exact Mass488.14
IUPAC Name2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCn1cc(CCN2CCCC2)c2ccc(-n3ccc4nc(-c5ccc(Cl)cc5)sc4c3=O)cc21
InChIInChI=1S/C27H25ClN4OS/c1-30-17-19(10-14-31-12-2-3-13-31)22-9-8-21(16-24(22)30)32-15-11-23-25(27(32)33)34-26(29-23)18-4-6-20(28)7-5-18/h4-9,11,15-17H,2-3,10,12-14H2,1H3
InChIKeyAAMWNCYHHIFEER-UHFFFAOYSA-N
XLogP5.90
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.04
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 44592169) is 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one is Cn1cc(CCN2CCCC2)c2ccc(-n3ccc4nc(-c5ccc(Cl)cc5)sc4c3=O)cc21.
What is the InChIKey of 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is AAMWNCYHHIFEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4OS/c1-30-17-19(10-14-31-12-2-3-13-31)22-9-8-21(16-24(22)30)32-15-11-23-25(27(32)33)34-26(29-23)18-4-6-20(28)7-5-18/h4-9,11,15-17H,2-3,10,12-14H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 489.04 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[1-methyl-3-(2-pyrrolidin-1-ylethyl)indol-6-yl]-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 44592169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).