(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one

C33H30N2O3 — CID 41031770

IUPAC(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)c1
InChIInChI=1S/C33H30N2O3/c1-34-28-16-10-9-15-26(28)30(31(34)27-21-23(37-2)17-18-29(27)38-3)32-24-13-7-8-14-25(24)33(36)35(32)20-19-22-11-5-4-6-12-22/h4-18,21,32H,19-20H2,1-3H3/t32-/m0/s1
InChIKeySGRNRSUWDFQSFO-YTTGMZPUSA-N
MW502.61 g/mol
LogP6.65
Rot. Bonds7

About (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one

(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one (PubChem CID 41031770) has the molecular formula C33H30N2O3 and a molecular weight of 502.61 g/mol. Its IUPAC name is (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
PubChem CID41031770
Molecular FormulaC33H30N2O3
Molecular Weight502.61 g/mol
Exact Mass502.23
IUPAC Name(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)c1
InChIInChI=1S/C33H30N2O3/c1-34-28-16-10-9-15-26(28)30(31(34)27-21-23(37-2)17-18-29(27)38-3)32-24-13-7-8-14-25(24)33(36)35(32)20-19-22-11-5-4-6-12-22/h4-18,21,32H,19-20H2,1-3H3/t32-/m0/s1
InChIKeySGRNRSUWDFQSFO-YTTGMZPUSA-N
XLogP6.65
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168747
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 41168726
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-propyl-3H-isoindol-1-one
CID 41066022
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031789
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
CID 70680899
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41066035
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one (CID 41031770) is (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one is COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3CCc3ccccc3)c3ccccc3n2C)c1.
What is the InChIKey of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
The InChIKey is SGRNRSUWDFQSFO-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H30N2O3/c1-34-28-16-10-9-15-26(28)30(31(34)27-21-23(37-2)17-18-29(27)38-3)32-24-13-7-8-14-25(24)33(36)35(32)20-19-22-11-5-4-6-12-22/h4-18,21,32H,19-20H2,1-3H3/t32-/m0/s1.
What are the key properties of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one?
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one has a molecular weight of 502.61 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 41031770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).