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

C26H24N2O2 — CID 41066044

IUPAC(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12
InChIInChI=1S/C26H24N2O2/c1-3-15-28-25(19-11-4-5-12-20(19)26(28)29)23-21-13-6-7-14-22(21)27-24(23)17-9-8-10-18(16-17)30-2/h4-14,16,25,27H,3,15H2,1-2H3/t25-/m0/s1
InChIKeyNCTPRWBPBZVDJG-VWLOTQADSA-N
MW396.49 g/mol
LogP5.80
Rot. Bonds5

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

(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one (PubChem CID 41066044) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
PubChem CID41066044
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
SMILESCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12
InChIInChI=1S/C26H24N2O2/c1-3-15-28-25(19-11-4-5-12-20(19)26(28)29)23-21-13-6-7-14-22(21)27-24(23)17-9-8-10-18(16-17)30-2/h4-14,16,25,27H,3,15H2,1-2H3/t25-/m0/s1
InChIKeyNCTPRWBPBZVDJG-VWLOTQADSA-N
XLogP5.80
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 40932184
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(3R)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031820
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
methyl 2-[(1R)-1-(2-naphthalen-2-yl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 41002685
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41066035
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one (CID 41066044) is (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one is CCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12.
What is the InChIKey of (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one?
The InChIKey is NCTPRWBPBZVDJG-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-15-28-25(19-11-4-5-12-20(19)26(28)29)23-21-13-6-7-14-22(21)27-24(23)17-9-8-10-18(16-17)30-2/h4-14,16,25,27H,3,15H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one?
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one has a molecular weight of 396.49 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 41066044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).