3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide

C34H31N3O2 — CID 5211899

IUPAC3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
SMILESCCC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C34H31N3O2/c1-3-22(2)31(33(38)35-24-16-8-5-9-17-24)37-32(25-18-10-11-19-26(25)34(37)39)29-27-20-12-13-21-28(27)36-30(29)23-14-6-4-7-15-23/h4-22,31-32,36H,3H2,1-2H3,(H,35,38)
InChIKeyPKEHPBYPCUIOSS-UHFFFAOYSA-N
MW513.64 g/mol
LogP7.43
Rot. Bonds7

About 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide

3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide (PubChem CID 5211899) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
PubChem CID5211899
Molecular FormulaC34H31N3O2
Molecular Weight513.64 g/mol
Exact Mass513.24
IUPAC Name3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
SMILESCCC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C34H31N3O2/c1-3-22(2)31(33(38)35-24-16-8-5-9-17-24)37-32(25-18-10-11-19-26(25)34(37)39)29-27-20-12-13-21-28(27)36-30(29)23-14-6-4-7-15-23/h4-22,31-32,36H,3H2,1-2H3,(H,35,38)
InChIKeyPKEHPBYPCUIOSS-UHFFFAOYSA-N
XLogP7.43
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide?
The IUPAC name of 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide (CID 5211899) is 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide.
What is the SMILES notation for 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide?
The canonical SMILES for 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide is CCC(C)C(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide?
The InChIKey is PKEHPBYPCUIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-3-22(2)31(33(38)35-24-16-8-5-9-17-24)37-32(25-18-10-11-19-26(25)34(37)39)29-27-20-12-13-21-28(27)36-30(29)23-14-6-4-7-15-23/h4-22,31-32,36H,3H2,1-2H3,(H,35,38).
What are the key properties of 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide?
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide has a molecular weight of 513.64 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide is sourced from PubChem (CID 5211899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).