3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane

C30H40N2O — CID 143552951

IUPAC3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C(C)C)C3)c1
InChIInChI=1S/C28H34N2O.C2H6/c1-19(2)28(3,4)23-14-15-25-22(16-23)18-26(20-10-7-6-8-11-20)30(25)24-13-9-12-21(17-24)27(31)29-5;1-2/h6-13,17-19,23H,14-16H2,1-5H3,(H,29,31);1-2H3
InChIKeyGFRDZQOPJLTSSZ-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.32
Rot. Bonds5

About 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane

3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane (PubChem CID 143552951) has the molecular formula C30H40N2O and a molecular weight of 444.66 g/mol. Its IUPAC name is 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane.

Molecular Properties

Compound Name3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane
PubChem CID143552951
Molecular FormulaC30H40N2O
Molecular Weight444.66 g/mol
Exact Mass444.31
IUPAC Name3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane
SMILESCC.CNC(=O)c1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C(C)C)C3)c1
InChIInChI=1S/C28H34N2O.C2H6/c1-19(2)28(3,4)23-14-15-25-22(16-23)18-26(20-10-7-6-8-11-20)30(25)24-13-9-12-21(17-24)27(31)29-5;1-2/h6-13,17-19,23H,14-16H2,1-5H3,(H,29,31);1-2H3
InChIKeyGFRDZQOPJLTSSZ-UHFFFAOYSA-N
XLogP7.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane?
The IUPAC name of 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane (CID 143552951) is 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane.
What is the SMILES notation for 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane?
The canonical SMILES for 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane is CC.CNC(=O)c1cccc(-n2c(-c3ccccc3)cc3c2CCC(C(C)(C)C(C)C)C3)c1.
What is the InChIKey of 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane?
The InChIKey is GFRDZQOPJLTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O.C2H6/c1-19(2)28(3,4)23-14-15-25-22(16-23)18-26(20-10-7-6-8-11-20)30(25)24-13-9-12-21(17-24)27(31)29-5;1-2/h6-13,17-19,23H,14-16H2,1-5H3,(H,29,31);1-2H3.
What are the key properties of 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane?
3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane has a molecular weight of 444.66 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dimethylbutan-2-yl)-2-phenyl-4,5,6,7-tetrahydroindol-1-yl]-N-methylbenzamide;ethane is sourced from PubChem (CID 143552951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).