(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one

C32H27FN2O3 — CID 41066035

IUPAC(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C32H27FN2O3/c1-37-27-16-11-20(19-28(27)38-2)17-18-35-31(23-7-3-4-8-24(23)32(35)36)29-25-9-5-6-10-26(25)34-30(29)21-12-14-22(33)15-13-21/h3-16,19,31,34H,17-18H2,1-2H3/t31-/m1/s1
InChIKeyHBNRWHNOMNSXEY-WJOKGBTCSA-N
MW506.58 g/mol
LogP6.78
Rot. Bonds7

About (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one

(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one (PubChem CID 41066035) has the molecular formula C32H27FN2O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
PubChem CID41066035
Molecular FormulaC32H27FN2O3
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
SMILESCOc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C32H27FN2O3/c1-37-27-16-11-20(19-28(27)38-2)17-18-35-31(23-7-3-4-8-24(23)32(35)36)29-25-9-5-6-10-26(25)34-30(29)21-12-14-22(33)15-13-21/h3-16,19,31,34H,17-18H2,1-2H3/t31-/m1/s1
InChIKeyHBNRWHNOMNSXEY-WJOKGBTCSA-N
XLogP6.78
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
3-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 40932220
(3S)-3-[2-(3-methoxyphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066044
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073499
2-[(1R)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetate
CID 7357803
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one (CID 41066035) is (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one is COc1ccc(CCN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cc1OC.
What is the InChIKey of (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
The InChIKey is HBNRWHNOMNSXEY-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H27FN2O3/c1-37-27-16-11-20(19-28(27)38-2)17-18-35-31(23-7-3-4-8-24(23)32(35)36)29-25-9-5-6-10-26(25)34-30(29)21-12-14-22(33)15-13-21/h3-16,19,31,34H,17-18H2,1-2H3/t31-/m1/s1.
What are the key properties of (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one?
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one has a molecular weight of 506.58 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41066035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).