N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide

C39H49N5O5 — CID 18354802

About N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide (PubChem CID 18354802) has the molecular formula C39H49N5O5 and a molecular weight of 667.85 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide
• PubChem CID: 18354802
• Molecular Formula: C39H49N5O5
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.37
• IUPAC Name: N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C39H49N5O5/c1-27(2)44-19-18-30-31(11-10-12-33(30)44)38(46)40-32-16-15-29(26-35(32)48-6)39(47)42(5)34-17-14-28(3)25-36(34)49-24-9-7-8-13-37(45)43-22-20-41(4)21-23-43/h10-12,14-19,25-27H,7-9,13,20-24H2,1-6H3,(H,40,46)
• InChIKey: BALQFKUQYBETHD-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide?

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide (CID 18354802) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide.

What is the SMILES notation for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide?

The canonical SMILES for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1ccn2C(C)C.

What is the InChIKey of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide?

The InChIKey is BALQFKUQYBETHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O5/c1-27(2)44-19-18-30-31(11-10-12-33(30)44)38(46)40-32-16-15-29(26-35(32)48-6)39(47)42(5)34-17-14-28(3)25-36(34)49-24-9-7-8-13-37(45)43-22-20-41(4)21-23-43/h10-12,14-19,25-27H,7-9,13,20-24H2,1-6H3,(H,40,46).

What are the key properties of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide?

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide has a molecular weight of 667.85 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 18354802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).