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

C34H42N6O3 — CID 118901172

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

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide (PubChem CID 118901172) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide
• PubChem CID: 118901172
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)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(C5CCN(C)CC5)cc4)c3)ccc21
• InChI: InChI=1S/C34H42N6O3/c1-23-20-27-21-28(10-11-30(27)40(23)33(42)35-4)39(19-15-34(2,3)43)29-12-16-36-31(22-29)37-32(41)26-8-6-24(7-9-26)25-13-17-38(5)18-14-25/h6-12,16,20-22,25,43H,13-15,17-19H2,1-5H3,(H,35,42)(H,36,37,41)
• InChIKey: WKBSDWWUUGUEIJ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 102.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	5.89
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-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide?

The IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide (CID 118901172) is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide.

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

The canonical SMILES for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)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(C5CCN(C)CC5)cc4)c3)ccc21.

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

The InChIKey is WKBSDWWUUGUEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-23-20-27-21-28(10-11-30(27)40(23)33(42)35-4)39(19-15-34(2,3)43)29-12-16-36-31(22-29)37-32(41)26-8-6-24(7-9-26)25-13-17-38(5)18-14-25/h6-12,16,20-22,25,43H,13-15,17-19H2,1-5H3,(H,35,42)(H,36,37,41).

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

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 5.89, 8 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-(1-methylpiperidin-4-yl)benzoyl]amino]-4-pyridinyl]amino]-N,2-dimethylindole-1-carboxamide is sourced from PubChem (CID 118901172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).