(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

C28H28N2O2 — CID 41031824

IUPAC(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-4-5-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29(2)26(25)19-11-10-12-20(18-19)32-3/h6-16,18,27H,4-5,17H2,1-3H3/t27-/m0/s1
InChIKeyQSJGVFINEVQRQS-MHZLTWQESA-N
MW424.54 g/mol
LogP6.20
Rot. Bonds6

About (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (PubChem CID 41031824) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
PubChem CID41031824
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12
InChIInChI=1S/C28H28N2O2/c1-4-5-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29(2)26(25)19-11-10-12-20(18-19)32-3/h6-16,18,27H,4-5,17H2,1-3H3/t27-/m0/s1
InChIKeyQSJGVFINEVQRQS-MHZLTWQESA-N
XLogP6.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-butyl-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031763
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031770
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168747
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
CID 70680899
3-(1-methyl-2-phenylindol-3-yl)-2-octan-2-yl-3H-isoindol-1-one
CID 3647284
N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5171904
1-heptyl-3,4-dimethyl-2-(1-methyl-2-phenylindol-3-yl)-2H-pyrrol-5-one
CID 3894466

Frequently Asked Questions

What is the IUPAC name of (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (CID 41031824) is (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12.
What is the InChIKey of (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The InChIKey is QSJGVFINEVQRQS-MHZLTWQESA-N. The full InChI is InChI=1S/C28H28N2O2/c1-4-5-17-30-27(21-13-6-7-14-22(21)28(30)31)25-23-15-8-9-16-24(23)29(2)26(25)19-11-10-12-20(18-19)32-3/h6-16,18,27H,4-5,17H2,1-3H3/t27-/m0/s1.
What are the key properties of (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one has a molecular weight of 424.54 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).