(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

C30H23FN2O — CID 41031789

IUPAC(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C30H23FN2O/c1-32-26-14-8-7-13-25(26)27(28(32)21-15-17-22(31)18-16-21)29-23-11-5-6-12-24(23)30(34)33(29)19-20-9-3-2-4-10-20/h2-18,29H,19H2,1H3/t29-/m1/s1
InChIKeyBTXVLAIUJIPDLV-GDLZYMKVSA-N
MW446.53 g/mol
LogP6.73
Rot. Bonds4

About (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one

(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (PubChem CID 41031789) has the molecular formula C30H23FN2O and a molecular weight of 446.53 g/mol. Its IUPAC name is (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
PubChem CID41031789
Molecular FormulaC30H23FN2O
Molecular Weight446.53 g/mol
Exact Mass446.18
IUPAC Name(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one
SMILESCn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C30H23FN2O/c1-32-26-14-8-7-13-25(26)27(28(32)21-15-17-22(31)18-16-21)29-23-11-5-6-12-24(23)30(34)33(29)19-20-9-3-2-4-10-20/h2-18,29H,19H2,1H3/t29-/m1/s1
InChIKeyBTXVLAIUJIPDLV-GDLZYMKVSA-N
XLogP6.73
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
3-[2-(4-chlorophenyl)-1-methylindol-3-yl]-2-(2-hydroxyethyl)-3H-isoindol-1-one
CID 70680899
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 41168726
(3S)-2-[(4-fluorophenyl)methyl]-3-(2-phenyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031655
(3R)-3-[2-(2,4-dichlorophenyl)-1-methylindol-3-yl]-2-(2-phenylethyl)-3H-isoindol-1-one
CID 41031811
2-(3-butoxypropyl)-3-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3H-isoindol-1-one
CID 5196931
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-propylacetamide
CID 3331200
N'-[2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]benzohydrazide
CID 3917586
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
2-[1-(1-methyl-2-phenylindol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-prop-2-enylacetamide
CID 5025350
(3S)-3-(1-methyl-2-phenylindol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031712

Frequently Asked Questions

What is the IUPAC name of (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The IUPAC name of (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one (CID 41031789) is (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
The InChIKey is BTXVLAIUJIPDLV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H23FN2O/c1-32-26-14-8-7-13-25(26)27(28(32)21-15-17-22(31)18-16-21)29-23-11-5-6-12-24(23)30(34)33(29)19-20-9-3-2-4-10-20/h2-18,29H,19H2,1H3/t29-/m1/s1.
What are the key properties of (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one?
(3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one has a molecular weight of 446.53 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-benzyl-3-[2-(4-fluorophenyl)-1-methylindol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 41031789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).