N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide

C37H48N4O6 — CID 123315117

About N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide

N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide (PubChem CID 123315117) has the molecular formula C37H48N4O6 and a molecular weight of 644.81 g/mol. Its IUPAC name is N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide
• PubChem CID: 123315117
• Molecular Formula: C37H48N4O6
• Molecular Weight: 644.81 g/mol
• Exact Mass: 644.36
• IUPAC Name: N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide
• SMILES: COc1cc(OC)c2cc(C(=O)NC3CCCC(COc4cc(OC)c5cc(C(=O)NC6CCCCCCC6)[nH]c5c4)CC3)[nH]c2c1
• InChI: InChI=1S/C37H48N4O6/c1-44-26-16-30-28(34(18-26)45-2)20-33(40-30)37(43)39-25-13-9-10-23(14-15-25)22-47-27-17-31-29(35(19-27)46-3)21-32(41-31)36(42)38-24-11-7-5-4-6-8-12-24/h16-21,23-25,40-41H,4-15,22H2,1-3H3,(H,38,42)(H,39,43)
• InChIKey: CWBPKKZCRKTDLO-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 126.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.81
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide (CID 123315117) is N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide is COc1cc(OC)c2cc(C(=O)NC3CCCC(COc4cc(OC)c5cc(C(=O)NC6CCCCCCC6)[nH]c5c4)CC3)[nH]c2c1.

What is the InChIKey of N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The InChIKey is CWBPKKZCRKTDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O6/c1-44-26-16-30-28(34(18-26)45-2)20-33(40-30)37(43)39-25-13-9-10-23(14-15-25)22-47-27-17-31-29(35(19-27)46-3)21-32(41-31)36(42)38-24-11-7-5-4-6-8-12-24/h16-21,23-25,40-41H,4-15,22H2,1-3H3,(H,38,42)(H,39,43).

What are the key properties of N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide?

N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 644.81 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(cyclooctylcarbamoyl)-4-methoxy-1H-indol-6-yl]oxymethyl]cycloheptyl]-4,6-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 123315117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).