4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H32N6O3S — CID 153427608

About 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 153427608) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 153427608
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2nccc(S(=O)(=O)c3cccc(N4CCc5c([nH]c6ccccc56)C4)n3)c2C(N)=O)C(C)(C)C1
• InChI: InChI=1S/C29H32N6O3S/c1-18-15-29(2,3)35(16-18)28-26(27(30)36)23(11-13-31-28)39(37,38)25-10-6-9-24(33-25)34-14-12-20-19-7-4-5-8-21(19)32-22(20)17-34/h4-11,13,18,32H,12,14-17H2,1-3H3,(H2,30,36)
• InChIKey: SQTPYFNTZGYJCZ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 153427608) is 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2nccc(S(=O)(=O)c3cccc(N4CCc5c([nH]c6ccccc56)C4)n3)c2C(N)=O)C(C)(C)C1.

What is the InChIKey of 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is SQTPYFNTZGYJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18-15-29(2,3)35(16-18)28-26(27(30)36)23(11-13-31-28)39(37,38)25-10-6-9-24(33-25)34-14-12-20-19-7-4-5-8-21(19)32-22(20)17-34/h4-11,13,18,32H,12,14-17H2,1-3H3,(H2,30,36).

What are the key properties of 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153427608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).