(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

C30H24N2O — CID 41031652

IUPAC(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C30H24N2O/c1-20(21-12-4-2-5-13-21)32-29(23-16-8-9-17-24(23)30(32)33)27-25-18-10-11-19-26(25)31-28(27)22-14-6-3-7-15-22/h2-20,29,31H,1H3/t20-,29+/m1/s1
InChIKeyVCYKYQXSFNQKGG-OLILMLBXSA-N
MW428.54 g/mol
LogP7.14
Rot. Bonds4

About (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 41031652) has the molecular formula C30H24N2O and a molecular weight of 428.54 g/mol. Its IUPAC name is (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID41031652
Molecular FormulaC30H24N2O
Molecular Weight428.54 g/mol
Exact Mass428.19
IUPAC Name(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C30H24N2O/c1-20(21-12-4-2-5-13-21)32-29(23-16-8-9-17-24(23)30(32)33)27-25-18-10-11-19-26(25)31-28(27)22-14-6-3-7-15-22/h2-20,29,31H,1H3/t20-,29+/m1/s1
InChIKeyVCYKYQXSFNQKGG-OLILMLBXSA-N
XLogP7.14
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031820
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
N-cyclohexyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 4664818
4-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 4031498
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 41338938
N-heptan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 3900384
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031712
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031713

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 41031652) is (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is VCYKYQXSFNQKGG-OLILMLBXSA-N. The full InChI is InChI=1S/C30H24N2O/c1-20(21-12-4-2-5-13-21)32-29(23-16-8-9-17-24(23)30(32)33)27-25-18-10-11-19-26(25)31-28(27)22-14-6-3-7-15-22/h2-20,29,31H,1H3/t20-,29+/m1/s1.
What are the key properties of (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 428.54 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41031652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).