4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C29H36N4O — CID 6624008

IUPAC4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C29H36N4O/c1-22-8-13-27-25(20-22)21-28(23-6-4-3-5-7-23)33(27)26-11-9-24(10-12-26)29(34)30-14-15-32-18-16-31(2)17-19-32/h3-7,9-12,21-22H,8,13-20H2,1-2H3,(H,30,34)
InChIKeyCETSUNMEKRRADT-UHFFFAOYSA-N
MW456.63 g/mol
LogP4.25
Rot. Bonds6

About 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 6624008) has the molecular formula C29H36N4O and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID6624008
Molecular FormulaC29H36N4O
Molecular Weight456.63 g/mol
Exact Mass456.29
IUPAC Name4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)C1
InChIInChI=1S/C29H36N4O/c1-22-8-13-27-25(20-22)21-28(23-6-4-3-5-7-23)33(27)26-11-9-24(10-12-26)29(34)30-14-15-32-18-16-31(2)17-19-32/h3-7,9-12,21-22H,8,13-20H2,1-2H3,(H,30,34)
InChIKeyCETSUNMEKRRADT-UHFFFAOYSA-N
XLogP4.25
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 6624008) is 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is CC1CCc2c(cc(-c3ccccc3)n2-c2ccc(C(=O)NCCN3CCN(C)CC3)cc2)C1.
What is the InChIKey of 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is CETSUNMEKRRADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O/c1-22-8-13-27-25(20-22)21-28(23-6-4-3-5-7-23)33(27)26-11-9-24(10-12-26)29(34)30-14-15-32-18-16-31(2)17-19-32/h3-7,9-12,21-22H,8,13-20H2,1-2H3,(H,30,34).
What are the key properties of 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?
4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 456.63 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 6624008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).