5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

C28H32N4O3S — CID 52914938

IUPAC5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)cc1
InChIInChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-19(7-9-21)23-15-22(28(33)30-20-10-12-32(4)13-11-20)18(3)26-25(23)24-14-17(2)16-29-27(24)31-26/h6-9,14-16,20H,5,10-13H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyLVTJOOUVDDUTJP-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.62
Rot. Bonds5

About 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide

5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 52914938) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID52914938
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)cc1
InChIInChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-19(7-9-21)23-15-22(28(33)30-20-10-12-32(4)13-11-20)18(3)26-25(23)24-14-17(2)16-29-27(24)31-26/h6-9,14-16,20H,5,10-13H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyLVTJOOUVDDUTJP-UHFFFAOYSA-N
XLogP4.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 52914938) is 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is LVTJOOUVDDUTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-19(7-9-21)23-15-22(28(33)30-20-10-12-32(4)13-11-20)18(3)26-25(23)24-14-17(2)16-29-27(24)31-26/h6-9,14-16,20H,5,10-13H2,1-4H3,(H,29,31)(H,30,33).
What are the key properties of 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 52914938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).