3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

C25H34N4O — CID 16801985

IUPAC3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1C
InChIInChI=1S/C25H34N4O/c1-18-5-6-22(15-19(18)2)25(30)26-17-24(29-13-11-27(3)12-14-29)20-7-8-23-21(16-20)9-10-28(23)4/h5-8,15-16,24H,9-14,17H2,1-4H3,(H,26,30)
InChIKeyZZTJNTHLLYBNDR-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.01
Rot. Bonds5

About 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide

3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 16801985) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID16801985
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCC(c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1C
InChIInChI=1S/C25H34N4O/c1-18-5-6-22(15-19(18)2)25(30)26-17-24(29-13-11-27(3)12-14-29)20-7-8-23-21(16-20)9-10-28(23)4/h5-8,15-16,24H,9-14,17H2,1-4H3,(H,26,30)
InChIKeyZZTJNTHLLYBNDR-UHFFFAOYSA-N
XLogP3.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 16801985) is 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is Cc1ccc(C(=O)NCC(c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is ZZTJNTHLLYBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-18-5-6-22(15-19(18)2)25(30)26-17-24(29-13-11-27(3)12-14-29)20-7-8-23-21(16-20)9-10-28(23)4/h5-8,15-16,24H,9-14,17H2,1-4H3,(H,26,30).
What are the key properties of 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide?
3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 406.57 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16801985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).