5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

C29H33N3O4S — CID 25018283

IUPAC5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCC(CO)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C29H33N3O4S/c1-4-37(35,36)22-7-5-6-20(13-22)24-14-23(29(34)31-21-10-8-19(16-33)9-11-21)18(3)27-26(24)25-12-17(2)15-30-28(25)32-27/h5-7,12-15,19,21,33H,4,8-11,16H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyODUIBTWKANDKCK-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.07
Rot. Bonds6

About 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25018283) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

Compound Name5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
PubChem CID25018283
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
SMILESCCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCC(CO)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C29H33N3O4S/c1-4-37(35,36)22-7-5-6-20(13-22)24-14-23(29(34)31-21-10-8-19(16-33)9-11-21)18(3)27-26(24)25-12-17(2)15-30-28(25)32-27/h5-7,12-15,19,21,33H,4,8-11,16H2,1-3H3,(H,30,32)(H,31,34)
InChIKeyODUIBTWKANDKCK-UHFFFAOYSA-N
XLogP5.07
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The IUPAC name of 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25018283) is 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.
What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The canonical SMILES for 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCC(CO)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
The InChIKey is ODUIBTWKANDKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-37(35,36)22-7-5-6-20(13-22)24-14-23(29(34)31-21-10-8-19(16-33)9-11-21)18(3)27-26(24)25-12-17(2)15-30-28(25)32-27/h5-7,12-15,19,21,33H,4,8-11,16H2,1-3H3,(H,30,32)(H,31,34).
What are the key properties of 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?
5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylphenyl)-N-[4-(hydroxymethyl)cyclohexyl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25018283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).