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

C28H32N4O2S — CID 69195955

IUPAC5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)c1cccc(-c2cc(C(=O)NC3CCCN(C)C3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C28H32N4O2S/c1-5-35(34)21-10-6-8-19(13-21)23-14-22(28(33)30-20-9-7-11-32(4)16-20)18(3)26-25(23)24-12-17(2)15-29-27(24)31-26/h6,8,10,12-15,20H,5,7,9,11,16H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyKPZNWWWODVNONR-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.95
Rot. Bonds5

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

5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 69195955) has the molecular formula C28H32N4O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID69195955
Molecular FormulaC28H32N4O2S
Molecular Weight488.66 g/mol
Exact Mass488.22
IUPAC Name5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)c1cccc(-c2cc(C(=O)NC3CCCN(C)C3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C28H32N4O2S/c1-5-35(34)21-10-6-8-19(13-21)23-14-22(28(33)30-20-9-7-11-32(4)16-20)18(3)26-25(23)24-12-17(2)15-29-27(24)31-26/h6,8,10,12-15,20H,5,7,9,11,16H2,1-4H3,(H,29,31)(H,30,33)
InChIKeyKPZNWWWODVNONR-UHFFFAOYSA-N
XLogP4.95
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 69195955) is 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)c1cccc(-c2cc(C(=O)NC3CCCN(C)C3)c(C)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is KPZNWWWODVNONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S/c1-5-35(34)21-10-6-8-19(13-21)23-14-22(28(33)30-20-9-7-11-32(4)16-20)18(3)26-25(23)24-12-17(2)15-29-27(24)31-26/h6,8,10,12-15,20H,5,7,9,11,16H2,1-4H3,(H,29,31)(H,30,33).
What are the key properties of 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 488.66 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfinylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-3-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 69195955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).