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

C35H38N4O5S — CID 67284377

IUPACbenzoic 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)c1ccccc1
InChIInChI=1S/C28H32N4O3S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-5H,(H,8,9)
InChIKeyACAHZKCMRXEJOI-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.00
Rot. Bonds6

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

benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 67284377) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Namebenzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID67284377
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Namebenzoic 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)c1ccccc1
InChIInChI=1S/C28H32N4O3S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-5H,(H,8,9)
InChIKeyACAHZKCMRXEJOI-UHFFFAOYSA-N
XLogP6.00
TPSA132.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide (CID 67284377) is benzoic 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 benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for benzoic 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)c1ccccc1.
What is the InChIKey of benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is ACAHZKCMRXEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33);1-5H,(H,8,9).
What are the key properties of benzoic acid;5-(3-ethylsulfonylphenyl)-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide?
benzoic 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 626.78 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic 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 67284377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).