N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide

C36H43N5O5 — CID 91086172

About N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide

N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide (PubChem CID 91086172) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide
• PubChem CID: 91086172
• Molecular Formula: C36H43N5O5
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.33
• IUPAC Name: N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide
• SMILES: COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1c[nH]c2ccccc12
• InChI: InChI=1S/C36H43N5O5/c1-25-12-14-32(33(21-25)46-20-8-4-5-11-34(42)41-18-16-40(2)17-19-41)39-35(43)26-13-15-30(27(22-26)24-45-3)38-36(44)29-23-37-31-10-7-6-9-28(29)31/h6-7,9-10,12-15,21-23,37H,4-5,8,11,16-20,24H2,1-3H3,(H,38,44)(H,39,43)
• InChIKey: KUKHLNLWSCUYMF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide?

The IUPAC name of N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide (CID 91086172) is N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide.

What is the SMILES notation for N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide?

The canonical SMILES for N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide is COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1c[nH]c2ccccc12.

What is the InChIKey of N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide?

The InChIKey is KUKHLNLWSCUYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5/c1-25-12-14-32(33(21-25)46-20-8-4-5-11-34(42)41-18-16-40(2)17-19-41)39-35(43)26-13-15-30(27(22-26)24-45-3)38-36(44)29-23-37-31-10-7-6-9-28(29)31/h6-7,9-10,12-15,21-23,37H,4-5,8,11,16-20,24H2,1-3H3,(H,38,44)(H,39,43).

What are the key properties of N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide?

N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 5.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 91086172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).