5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide

C35H44N6O3 — CID 118901164

About 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide (PubChem CID 118901164) has the molecular formula C35H44N6O3 and a molecular weight of 596.78 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide
• PubChem CID: 118901164
• Molecular Formula: C35H44N6O3
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.35
• IUPAC Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide
• SMILES: CNC(=O)n1c(C)cc2cc(N(CCC(C)(C)O)c3ccnc(NC(=O)c4ccc(CN5CCC(C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C35H44N6O3/c1-24-13-17-39(18-14-24)23-26-6-8-27(9-7-26)33(42)38-32-22-30(12-16-37-32)40(19-15-35(3,4)44)29-10-11-31-28(21-29)20-25(2)41(31)34(43)36-5/h6-12,16,20-22,24,44H,13-15,17-19,23H2,1-5H3,(H,36,43)(H,37,38,42)
• InChIKey: WCHRNQUVQCLIRL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide?

The IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide (CID 118901164) is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide.

What is the SMILES notation for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide?

The canonical SMILES for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide is CNC(=O)n1c(C)cc2cc(N(CCC(C)(C)O)c3ccnc(NC(=O)c4ccc(CN5CCC(C)CC5)cc4)c3)ccc21.

What is the InChIKey of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide?

The InChIKey is WCHRNQUVQCLIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O3/c1-24-13-17-39(18-14-24)23-26-6-8-27(9-7-26)33(42)38-32-22-30(12-16-37-32)40(19-15-35(3,4)44)29-10-11-31-28(21-29)20-25(2)41(31)34(43)36-5/h6-12,16,20-22,24,44H,13-15,17-19,23H2,1-5H3,(H,36,43)(H,37,38,42).

What are the key properties of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide?

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide has a molecular weight of 596.78 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide is sourced from PubChem (CID 118901164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).