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

C24H20N2O — CID 41031631

IUPAC(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H20N2O/c1-16(17-9-3-2-4-10-17)26-23(19-12-5-6-13-20(19)24(26)27)21-15-25-22-14-8-7-11-18(21)22/h2-16,23,25H,1H3/t16-,23+/m0/s1
InChIKeyPGAXKZVBRTYXAF-QMHKHESXSA-N
MW352.44 g/mol
LogP5.47
Rot. Bonds3

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

(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (PubChem CID 41031631) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
PubChem CID41031631
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESC[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C24H20N2O/c1-16(17-9-3-2-4-10-17)26-23(19-12-5-6-13-20(19)24(26)27)21-15-25-22-14-8-7-11-18(21)22/h2-16,23,25H,1H3/t16-,23+/m0/s1
InChIKeyPGAXKZVBRTYXAF-QMHKHESXSA-N
XLogP5.47
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
N-(2-amino-2-oxoethyl)-2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-4-methylpentanamide
CID 4034929
2-(1H-indol-3-yl)-3-propan-2-yl-1,2-dihydroquinazolin-4-one
CID 54777929
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 4567476
(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031820

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (CID 41031631) is (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is C[C@@H](c1ccccc1)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The InChIKey is PGAXKZVBRTYXAF-QMHKHESXSA-N. The full InChI is InChI=1S/C24H20N2O/c1-16(17-9-3-2-4-10-17)26-23(19-12-5-6-13-20(19)24(26)27)21-15-25-22-14-8-7-11-18(21)22/h2-16,23,25H,1H3/t16-,23+/m0/s1.
What are the key properties of (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one has a molecular weight of 352.44 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 41031631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).