3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide

C31H36N4O3 — CID 170155519

About 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide

3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 170155519) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide
• PubChem CID: 170155519
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide
• SMILES: CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCc3ccccc3)cc2[nH]1
• InChI: InChI=1S/C31H36N4O3/c1-5-6-12-23(35-30(37)28-19(2)27-25(32-28)16-31(3,4)17-26(27)36)29-33-22-14-13-21(15-24(22)34-29)38-18-20-10-8-7-9-11-20/h7-11,13-15,23,32H,5-6,12,16-18H2,1-4H3,(H,33,34)(H,35,37)
• InChIKey: YLOBTUYCJDTLHI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 99.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide?

The IUPAC name of 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide (CID 170155519) is 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide.

What is the SMILES notation for 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide?

The canonical SMILES for 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide is CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccc(OCc3ccccc3)cc2[nH]1.

What is the InChIKey of 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide?

The InChIKey is YLOBTUYCJDTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-5-6-12-23(35-30(37)28-19(2)27-25(32-28)16-31(3,4)17-26(27)36)29-33-22-14-13-21(15-24(22)34-29)38-18-20-10-8-7-9-11-20/h7-11,13-15,23,32H,5-6,12,16-18H2,1-4H3,(H,33,34)(H,35,37).

What are the key properties of 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide?

3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 512.65 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,6-trimethyl-4-oxo-N-[1-(6-phenylmethoxy-1H-benzimidazol-2-yl)pentyl]-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 170155519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).