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

C31H28N2O4 — CID 41168747

IUPAC(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1
InChIInChI=1S/C31H28N2O4/c1-19-13-14-21(37-19)18-33-30(22-9-5-6-10-23(22)31(33)34)28-24-11-7-8-12-26(24)32(2)29(28)25-17-20(35-3)15-16-27(25)36-4/h5-17,30H,18H2,1-4H3/t30-/m0/s1
InChIKeyFCEQZGUTYCZZEE-PMERELPUSA-N
MW492.58 g/mol
LogP6.51
Rot. Bonds6

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

(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one (PubChem CID 41168747) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
PubChem CID41168747
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1
InChIInChI=1S/C31H28N2O4/c1-19-13-14-21(37-19)18-33-30(22-9-5-6-10-23(22)31(33)34)28-24-11-7-8-12-26(24)32(2)29(28)25-17-20(35-3)15-16-27(25)36-4/h5-17,30H,18H2,1-4H3/t30-/m0/s1
InChIKeyFCEQZGUTYCZZEE-PMERELPUSA-N
XLogP6.51
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(2-phenylethyl)-3H-isoindol-1-one
CID 41031770
(3R)-3-[2-(2,5-dimethoxyphenyl)-1H-indol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one
CID 41168865
(3S)-2-butyl-3-[2-(3-methoxyphenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
CID 41031824
(3R)-2-benzyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031701
(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
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
methyl 2-[(1S)-1-(1,2-dimethylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetate
CID 7346320
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
(3S)-2-butyl-3-(1,2-dimethylindol-3-yl)-3H-isoindol-1-one
CID 41031698
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
CID 70680899

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The IUPAC name of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one (CID 41168747) is (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one is COc1ccc(OC)c(-c2c([C@@H]3c4ccccc4C(=O)N3Cc3ccc(C)o3)c3ccccc3n2C)c1.
What is the InChIKey of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
The InChIKey is FCEQZGUTYCZZEE-PMERELPUSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-19-13-14-21(37-19)18-33-30(22-9-5-6-10-23(22)31(33)34)28-24-11-7-8-12-26(24)32(2)29(28)25-17-20(35-3)15-16-27(25)36-4/h5-17,30H,18H2,1-4H3/t30-/m0/s1.
What are the key properties of (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one?
(3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one has a molecular weight of 492.58 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,5-dimethoxyphenyl)-1-methylindol-3-yl]-2-[(5-methylfuran-2-yl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 41168747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).