5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

C34H44N6O4 — CID 145020847

About 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 145020847) has the molecular formula C34H44N6O4 and a molecular weight of 600.76 g/mol. Its IUPAC name is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
• PubChem CID: 145020847
• Molecular Formula: C34H44N6O4
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.34
• IUPAC Name: 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
• SMILES: CCC(O)CCN(C)Cc1ccc(C(=O)Nc2cc(N(CCC(C)(C)O)c3ccc4c(ccn4C(=O)NC)c3)ccn2)cc1
• InChI: InChI=1S/C34H44N6O4/c1-6-29(41)15-18-38(5)23-24-7-9-25(10-8-24)32(42)37-31-22-28(13-17-36-31)39(20-16-34(2,3)44)27-11-12-30-26(21-27)14-19-40(30)33(43)35-4/h7-14,17,19,21-22,29,41,44H,6,15-16,18,20,23H2,1-5H3,(H,35,43)(H,36,37,42)
• InChIKey: DTILZFJYTOZZQT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 122.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 145020847) is 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

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

The canonical SMILES for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CCC(O)CCN(C)Cc1ccc(C(=O)Nc2cc(N(CCC(C)(C)O)c3ccc4c(ccn4C(=O)NC)c3)ccn2)cc1.

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

The InChIKey is DTILZFJYTOZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O4/c1-6-29(41)15-18-38(5)23-24-7-9-25(10-8-24)32(42)37-31-22-28(13-17-36-31)39(20-16-34(2,3)44)27-11-12-30-26(21-27)14-19-40(30)33(43)35-4/h7-14,17,19,21-22,29,41,44H,6,15-16,18,20,23H2,1-5H3,(H,35,43)(H,36,37,42).

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

5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 5.37, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-hydroxy-3-methylbutyl)-[2-[[4-[[3-hydroxypentyl(methyl)amino]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).