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

C56H66N8O7S2 — CID 159676878

IUPAC5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1.CN1CCC(N)CC1
InChIInChI=1S/C28H32N4O3S.C22H20N2O4S.C6H14N2/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26;1-4-29(27,28)15-7-5-6-14(9-15)17-10-16(22(25)26)13(3)20-19(17)18-8-12(2)11-23-21(18)24-20;1-8-4-2-6(7)3-5-8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);5-11H,4H2,1-3H3,(H,23,24)(H,25,26);6H,2-5,7H2,1H3
InChIKeyMUSATQFSYPFTBG-UHFFFAOYSA-N
MW1027.33 g/mol
LogP9.15
Rot. Bonds9

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

5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine (PubChem CID 159676878) has the molecular formula C56H66N8O7S2 and a molecular weight of 1027.33 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine
PubChem CID159676878
Molecular FormulaC56H66N8O7S2
Molecular Weight1027.33 g/mol
Exact Mass1026.45
IUPAC Name5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1.CN1CCC(N)CC1
InChIInChI=1S/C28H32N4O3S.C22H20N2O4S.C6H14N2/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26;1-4-29(27,28)15-7-5-6-14(9-15)17-10-16(22(25)26)13(3)20-19(17)18-8-12(2)11-23-21(18)24-20;1-8-4-2-6(7)3-5-8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);5-11H,4H2,1-3H3,(H,23,24)(H,25,26);6H,2-5,7H2,1H3
InChIKeyMUSATQFSYPFTBG-UHFFFAOYSA-N
XLogP9.15
TPSA224.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.33
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine (CID 159676878) is 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.CCS(=O)(=O)c1cccc(-c2cc(C(=O)O)c(C)c3[nH]c4ncc(C)cc4c23)c1.CN1CCC(N)CC1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine?
The InChIKey is MUSATQFSYPFTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.C22H20N2O4S.C6H14N2/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26;1-4-29(27,28)15-7-5-6-14(9-15)17-10-16(22(25)26)13(3)20-19(17)18-8-12(2)11-23-21(18)24-20;1-8-4-2-6(7)3-5-8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);5-11H,4H2,1-3H3,(H,23,24)(H,25,26);6H,2-5,7H2,1H3.
What are the key properties of 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine?
5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine has a molecular weight of 1027.33 g/mol, XLogP of 9.15, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;1-methylpiperidin-4-amine is sourced from PubChem (CID 159676878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).