2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

C33H35N5O4S — CID 58599511

IUPAC2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)N(C)C
InChIInChI=1S/C33H35N5O4S/c1-7-37(8-2)31-28(33(39)36(4)5)18-24(19-34-31)23-17-27-29(26-11-9-10-12-30(26)42-6)21-38(32(27)35-20-23)43(40,41)25-15-13-22(3)14-16-25/h9-21H,7-8H2,1-6H3
InChIKeyDOFWCISHAKUVSF-UHFFFAOYSA-N
MW597.74 g/mol
LogP5.87
Rot. Bonds9

About 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 58599511) has the molecular formula C33H35N5O4S and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID58599511
Molecular FormulaC33H35N5O4S
Molecular Weight597.74 g/mol
Exact Mass597.24
IUPAC Name2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)N(C)C
InChIInChI=1S/C33H35N5O4S/c1-7-37(8-2)31-28(33(39)36(4)5)18-24(19-34-31)23-17-27-29(26-11-9-10-12-30(26)42-6)21-38(32(27)35-20-23)43(40,41)25-15-13-22(3)14-16-25/h9-21H,7-8H2,1-6H3
InChIKeyDOFWCISHAKUVSF-UHFFFAOYSA-N
XLogP5.87
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide (CID 58599511) is 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is CCN(CC)c1ncc(-c2cnc3c(c2)c(-c2ccccc2OC)cn3S(=O)(=O)c2ccc(C)cc2)cc1C(=O)N(C)C.
What is the InChIKey of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is DOFWCISHAKUVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4S/c1-7-37(8-2)31-28(33(39)36(4)5)18-24(19-34-31)23-17-27-29(26-11-9-10-12-30(26)42-6)21-38(32(27)35-20-23)43(40,41)25-15-13-22(3)14-16-25/h9-21H,7-8H2,1-6H3.
What are the key properties of 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide?
2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 58599511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).