3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

C26H29ClN4O4S — CID 25018034

About 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide

3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (PubChem CID 25018034) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
• PubChem CID: 25018034
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide
• SMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCN(C)CCO)c(C)c3[nH]c4ncc(Cl)cc4c23)c1
• InChI: InChI=1S/C26H29ClN4O4S/c1-4-36(34,35)19-7-5-6-17(12-19)21-14-20(26(33)28-8-9-31(3)10-11-32)16(2)24-23(21)22-13-18(27)15-29-25(22)30-24/h5-7,12-15,32H,4,8-11H2,1-3H3,(H,28,33)(H,29,30)
• InChIKey: LDVIEWNALTZGBL-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The IUPAC name of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide (CID 25018034) is 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide.

What is the SMILES notation for 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The canonical SMILES for 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is CCS(=O)(=O)c1cccc(-c2cc(C(=O)NCCN(C)CCO)c(C)c3[nH]c4ncc(Cl)cc4c23)c1.

What is the InChIKey of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?

The InChIKey is LDVIEWNALTZGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-4-36(34,35)19-7-5-6-17(12-19)21-14-20(26(33)28-8-9-31(3)10-11-32)16(2)24-23(21)22-13-18(27)15-29-25(22)30-24/h5-7,12-15,32H,4,8-11H2,1-3H3,(H,28,33)(H,29,30).

What are the key properties of 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide?

3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide has a molecular weight of 529.06 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(3-ethylsulfonylphenyl)-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-8-methyl-9H-pyrido[2,3-b]indole-7-carboxamide is sourced from PubChem (CID 25018034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).