(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one

C31H26N2O — CID 41031712

IUPAC(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C31H26N2O/c1-21(22-13-5-3-6-14-22)33-30(24-17-9-10-18-25(24)31(33)34)28-26-19-11-12-20-27(26)32(2)29(28)23-15-7-4-8-16-23/h3-21,30H,1-2H3/t21-,30-/m0/s1
InChIKeyIGSWLYDHXHOTNU-JRPXNJEYSA-N
MW442.56 g/mol
LogP7.15
Rot. Bonds4

About (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one

(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (PubChem CID 41031712) has the molecular formula C31H26N2O and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
PubChem CID41031712
Molecular FormulaC31H26N2O
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Name(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C31H26N2O/c1-21(22-13-5-3-6-14-22)33-30(24-17-9-10-18-25(24)31(33)34)28-26-19-11-12-20-27(26)32(2)29(28)23-15-7-4-8-16-23/h3-21,30H,1-2H3/t21-,30-/m0/s1
InChIKeyIGSWLYDHXHOTNU-JRPXNJEYSA-N
XLogP7.15
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031713
3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
CID 3647284
N,N,3-trimethyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanamide
CID 3988320
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 3912930
N-cyclohexyl-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 4637578
4-methoxy-N'-[4-methyl-2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]benzohydrazide
CID 3604437
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3980946
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (CID 41031712) is (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The InChIKey is IGSWLYDHXHOTNU-JRPXNJEYSA-N. The full InChI is InChI=1S/C31H26N2O/c1-21(22-13-5-3-6-14-22)33-30(24-17-9-10-18-25(24)31(33)34)28-26-19-11-12-20-27(26)32(2)29(28)23-15-7-4-8-16-23/h3-21,30H,1-2H3/t21-,30-/m0/s1.
What are the key properties of (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one has a molecular weight of 442.56 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 41031712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).