(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

C30H23ClN2O — CID 41168856

IUPAC(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C30H23ClN2O/c31-22-16-14-20(15-17-22)18-19-33-29(23-10-4-5-11-24(23)30(33)34)27-25-12-6-7-13-26(25)32-28(27)21-8-2-1-3-9-21/h1-17,29,32H,18-19H2/t29-/m0/s1
InChIKeyDSHFMOUTUZDZOY-LJAQVGFWSA-N
MW462.98 g/mol
LogP7.28
Rot. Bonds5

About (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one

(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 41168856) has the molecular formula C30H23ClN2O and a molecular weight of 462.98 g/mol. Its IUPAC name is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID41168856
Molecular FormulaC30H23ClN2O
Molecular Weight462.98 g/mol
Exact Mass462.15
IUPAC Name(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C30H23ClN2O/c31-22-16-14-20(15-17-22)18-19-33-29(23-10-4-5-11-24(23)30(33)34)27-25-12-6-7-13-26(25)32-28(27)21-8-2-1-3-9-21/h1-17,29,32H,18-19H2/t29-/m0/s1
InChIKeyDSHFMOUTUZDZOY-LJAQVGFWSA-N
XLogP7.28
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3R)-3-[2-(4-chlorophenyl)-1H-indol-3-yl]-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 41031684
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41066035
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
(3R)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066037
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
(3R)-3-[2-(4-bromophenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066027
(3S)-2-butyl-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031659

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 41168856) is (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1CCc1ccc(Cl)cc1.
What is the InChIKey of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is DSHFMOUTUZDZOY-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H23ClN2O/c31-22-16-14-20(15-17-22)18-19-33-29(23-10-4-5-11-24(23)30(33)34)27-25-12-6-7-13-26(25)32-28(27)21-8-2-1-3-9-21/h1-17,29,32H,18-19H2/t29-/m0/s1.
What are the key properties of (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 462.98 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41168856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).