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

C31H26N2O2 — CID 41031820

IUPAC(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESCOc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C31H26N2O2/c1-20(21-11-4-3-5-12-21)33-30(24-15-6-7-16-25(24)31(33)34)28-26-17-8-9-18-27(26)32-29(28)22-13-10-14-23(19-22)35-2/h3-20,30,32H,1-2H3/t20-,30+/m0/s1
InChIKeyGWEQRLFZIVRXIT-WENCNXQZSA-N
MW458.56 g/mol
LogP7.15
Rot. Bonds5

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

(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (PubChem CID 41031820) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
PubChem CID41031820
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
SMILESCOc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C31H26N2O2/c1-20(21-11-4-3-5-12-21)33-30(24-15-6-7-16-25(24)31(33)34)28-26-17-8-9-18-27(26)32-29(28)22-13-10-14-23(19-22)35-2/h3-20,30,32H,1-2H3/t20-,30+/m0/s1
InChIKeyGWEQRLFZIVRXIT-WENCNXQZSA-N
XLogP7.15
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-[(1R)-1-phenylethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031652
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 40932184
(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
(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
methyl (2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 41338938
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
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
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031712

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The IUPAC name of (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one (CID 41031820) is (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2[C@@H](C)c2ccccc2)c1.
What is the InChIKey of (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
The InChIKey is GWEQRLFZIVRXIT-WENCNXQZSA-N. The full InChI is InChI=1S/C31H26N2O2/c1-20(21-11-4-3-5-12-21)33-30(24-15-6-7-16-25(24)31(33)34)28-26-17-8-9-18-27(26)32-29(28)22-13-10-14-23(19-22)35-2/h3-20,30,32H,1-2H3/t20-,30+/m0/s1.
What are the key properties of (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one?
(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one has a molecular weight of 458.56 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 41031820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).