N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride

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

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride (PubChem CID 18355075) has the molecular formula C37H46ClN5O5 and a molecular weight of 676.26 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name	N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride
PubChem CID	18355075
Molecular Formula	C37H46ClN5O5
Molecular Weight	676.26 g/mol
Exact Mass	675.32
IUPAC Name	N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride
SMILES	COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(C)cc12.Cl
InChI	InChI=1S/C37H45N5O5.ClH/c1-25-13-16-32(34(22-25)47-21-8-6-7-12-35(43)42-19-17-40(3)18-20-42)41(4)37(45)27-14-15-31(33(24-27)46-5)39-36(44)28-10-9-11-30-29(28)23-26(2)38-30;/h9-11,13-16,22-24,38H,6-8,12,17-21H2,1-5H3,(H,39,44);1H
InChIKey	XIRCQMZTAWTUPW-UHFFFAOYSA-N
XLogP	6.46
TPSA	107.21 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.26
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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]-2-methyl-1H-indole-4-carboxamide;hydrochloride?

The IUPAC name of N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride (CID 18355075) is N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride.

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

The canonical SMILES for N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(C)cc12.Cl.

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

The InChIKey is XIRCQMZTAWTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5.ClH/c1-25-13-16-32(34(22-25)47-21-8-6-7-12-35(43)42-19-17-40(3)18-20-42)41(4)37(45)27-14-15-31(33(24-27)46-5)39-36(44)28-10-9-11-30-29(28)23-26(2)38-30;/h9-11,13-16,22-24,38H,6-8,12,17-21H2,1-5H3,(H,39,44);1H.

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

N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride has a molecular weight of 676.26 g/mol, XLogP of 6.46, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methyl-1H-indole-4-carboxamide;hydrochloride is sourced from PubChem (CID 18355075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).