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

C29H21FN2O — CID 41031655

IUPAC(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1
InChIInChI=1S/C29H21FN2O/c30-21-16-14-19(15-17-21)18-32-28(22-10-4-5-11-23(22)29(32)33)26-24-12-6-7-13-25(24)31-27(26)20-8-2-1-3-9-20/h1-17,28,31H,18H2/t28-/m0/s1
InChIKeyHOJUOBZONUGVSB-NDEPHWFRSA-N
MW432.50 g/mol
LogP6.72
Rot. Bonds4

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

(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 41031655) has the molecular formula C29H21FN2O and a molecular weight of 432.50 g/mol. Its IUPAC name is (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID41031655
Molecular FormulaC29H21FN2O
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Name(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1
InChIInChI=1S/C29H21FN2O/c30-21-16-14-19(15-17-21)18-32-28(22-10-4-5-11-23(22)29(32)33)26-24-12-6-7-13-25(24)31-27(26)20-8-2-1-3-9-20/h1-17,28,31H,18H2/t28-/m0/s1
InChIKeyHOJUOBZONUGVSB-NDEPHWFRSA-N
XLogP6.72
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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-[2-(4-chlorophenyl)ethyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41168856
N-(4-fluorophenyl)-2-[(1S)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide
CID 41285083
(3S)-2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 7355435
2-(furan-2-ylmethyl)-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 4021969
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
(3R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41066035
(3R)-2-benzyl-3-[2-(2,4-dichlorophenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 41031801
(3R)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-propyl-3H-isoindol-1-one
CID 41066019
(3R)-3-(2-phenyl-1H-indol-3-yl)-2-(3-propan-2-yloxypropyl)-3H-isoindol-1-one
CID 7324111
N'-[2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]propanehydrazide
CID 3464828
(3R)-2-(2-hydroxyethyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-3H-isoindol-1-one
CID 97038382

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 41031655) is (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is HOJUOBZONUGVSB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H21FN2O/c30-21-16-14-19(15-17-21)18-32-28(22-10-4-5-11-23(22)29(32)33)26-24-12-6-7-13-25(24)31-27(26)20-8-2-1-3-9-20/h1-17,28,31H,18H2/t28-/m0/s1.
What are the key properties of (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 432.50 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 41031655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).