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

C32H36N4O7S — CID 67284444

IUPAC(E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H32N4O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFMZRDHJNARAJJX-WLHGVMLRSA-N
MW620.73 g/mol
LogP4.33
Rot. Bonds7

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

(E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 67284444) has the molecular formula C32H36N4O7S and a molecular weight of 620.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID67284444
Molecular FormulaC32H36N4O7S
Molecular Weight620.73 g/mol
Exact Mass620.23
IUPAC Name(E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C28H32N4O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFMZRDHJNARAJJX-WLHGVMLRSA-N
XLogP4.33
TPSA169.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.73
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 67284444) is (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is FMZRDHJNARAJJX-WLHGVMLRSA-N. The full InChI is InChI=1S/C28H32N4O3S.C4H4O4/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;5-3(6)1-2-4(7)8/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
(E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 620.73 g/mol, XLogP of 4.33, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 67284444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).