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

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

4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide (PubChem CID 57013390) has the molecular formula C37H46N6O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is 4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide.

Molecular Properties

Compound Name	4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide
PubChem CID	57013390
Molecular Formula	C37H46N6O6
Molecular Weight	670.81 g/mol
Exact Mass	670.35
IUPAC Name	4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide
SMILES	COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(C(N)=O)N2
InChI	InChI=1S/C37H46N6O6/c1-24-11-13-31(33(20-24)49-19-6-4-5-10-34(44)43-17-15-42(2)16-18-43)41-36(46)25-12-14-29(26(21-25)23-48-3)40-37(47)27-8-7-9-30-28(27)22-32(39-30)35(38)45/h7-9,11-14,20-21,32,39H,4-6,10,15-19,22-23H2,1-3H3,(H2,38,45)(H,40,47)(H,41,46)
InChIKey	BVWHUWOUAQSMBK-UHFFFAOYSA-N
XLogP	4.18
TPSA	155.33 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide (CID 57013390) is 4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide.

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

The canonical SMILES for 4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide is COCc1cc(C(=O)Nc2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2c1CC(C(N)=O)N2.

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

The InChIKey is BVWHUWOUAQSMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O6/c1-24-11-13-31(33(20-24)49-19-6-4-5-10-34(44)43-17-15-42(2)16-18-43)41-36(46)25-12-14-29(26(21-25)23-48-3)40-37(47)27-8-7-9-30-28(27)22-32(39-30)35(38)45/h7-9,11-14,20-21,32,39H,4-6,10,15-19,22-23H2,1-3H3,(H2,38,45)(H,40,47)(H,41,46).

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

4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide has a molecular weight of 670.81 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide is sourced from PubChem (CID 57013390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).