(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one

C28H24N2O — CID 40871712

IUPAC(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3/t21-,27+/m1/s1
InChIKeyMKCCCDPJWVDPGM-ZBLYBZFDSA-N
MW404.51 g/mol
LogP6.74
Rot. Bonds5

About (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one

(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one (PubChem CID 40871712) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
PubChem CID40871712
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3/t21-,27+/m1/s1
InChIKeyMKCCCDPJWVDPGM-ZBLYBZFDSA-N
XLogP6.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one
CID 25246446
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
N-tert-butyl-3-oxo-2-(1-phenylethyl)-1H-isoindole-1-carboxamide
CID 68775440
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
(3R)-2-[(1S)-2-hydroxy-1-phenylethyl]-3-phenyl-3H-isoindol-1-one
CID 15422849
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(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
2-[1-(3-fluorophenyl)ethyl]-3-hydroxy-3H-isoindol-1-one
CID 141211060
(3R)-2-[(1R)-2-hydroxy-1-phenylethyl]-3-propyl-3H-isoindol-1-one
CID 11312471
(3S)-1-methyl-4-[(1S)-1-phenylethyl]-3-propyl-3H-1,4-benzodiazepine-2,5-dione
CID 10544857

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one (CID 40871712) is (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one is C[C@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1N(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one?
The InChIKey is MKCCCDPJWVDPGM-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3/t21-,27+/m1/s1.
What are the key properties of (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one?
(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one has a molecular weight of 404.51 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 40871712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).