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

C60H68N8O10S2 — CID 131739290

IUPAC(E)-but-2-enedioic acid;bis(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.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
InChIInChI=1S/2C28H32N4O3S.C4H4O4/c2*1-5-36(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/h2*6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyBSVFNRXUPFXNKA-WXXKFALUSA-N
MW1125.38 g/mol
LogP8.95
Rot. Bonds12

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

(E)-but-2-enedioic acid;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide) (PubChem CID 131739290) has the molecular formula C60H68N8O10S2 and a molecular weight of 1125.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(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;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide)
PubChem CID131739290
Molecular FormulaC60H68N8O10S2
Molecular Weight1125.38 g/mol
Exact Mass1124.45
IUPAC Name(E)-but-2-enedioic acid;bis(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.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
InChIInChI=1S/2C28H32N4O3S.C4H4O4/c2*1-5-36(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/h2*6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyBSVFNRXUPFXNKA-WXXKFALUSA-N
XLogP8.95
TPSA264.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.38
LogP ≤ 58.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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;bis(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;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide) (CID 131739290) is (E)-but-2-enedioic acid;bis(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;bis(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;bis(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.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;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide)?
The InChIKey is BSVFNRXUPFXNKA-WXXKFALUSA-N. The full InChI is InChI=1S/2C28H32N4O3S.C4H4O4/c2*1-5-36(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/h2*6-8,13-16,20H,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;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide)?
(E)-but-2-enedioic acid;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide) has a molecular weight of 1125.38 g/mol, XLogP of 8.95, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide) is sourced from PubChem (CID 131739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).