5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide

C29H34N4O4S — CID 25017784

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

5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25017784) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
• PubChem CID: 25017784
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide
• SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCO)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
• InChI: InChI=1S/C29H34N4O4S/c1-4-38(36,37)22-7-5-6-20(15-22)24-16-23(29(35)31-21-8-10-33(11-9-21)12-13-34)19(3)27-26(24)25-14-18(2)17-30-28(25)32-27/h5-7,14-17,21,34H,4,8-13H2,1-3H3,(H,30,32)(H,31,35)
• InChIKey: VKNHMTKRLPSDLD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The IUPAC name of 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25017784) is 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide.

What is the SMILES notation for 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The canonical SMILES for 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(CCO)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1.

What is the InChIKey of 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The InChIKey is VKNHMTKRLPSDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-4-38(36,37)22-7-5-6-20(15-22)24-16-23(29(35)31-21-8-10-33(11-9-21)12-13-34)19(3)27-26(24)25-14-18(2)17-30-28(25)32-27/h5-7,14-17,21,34H,4,8-13H2,1-3H3,(H,30,32)(H,31,35).

What are the key properties of 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide?

5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethylsulfonylphenyl)-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25017784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).