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

C29H27FN4O2 — CID 34909602

IUPAC(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H27FN4O2/c1-19-27(24-8-4-5-9-25(24)31-19)28-22-6-2-3-7-23(22)29(36)34(28)18-26(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21/h2-13,28,31H,14-18H2,1H3/t28-/m0/s1
InChIKeyYXTZYGJVPJBMOK-NDEPHWFRSA-N
MW482.56 g/mol
LogP4.51
Rot. Bonds4

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

(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 34909602) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID34909602
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H27FN4O2/c1-19-27(24-8-4-5-9-25(24)31-19)28-22-6-2-3-7-23(22)29(36)34(28)18-26(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21/h2-13,28,31H,14-18H2,1H3/t28-/m0/s1
InChIKeyYXTZYGJVPJBMOK-NDEPHWFRSA-N
XLogP4.51
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
ethyl 1-[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]piperidine-4-carboxylate
CID 34909592
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 17018854
(3R)-3-(2-methyl-1H-indol-3-yl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 27866197
1-[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]piperidine-4-carboxamide
CID 41002858
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
2-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 3895151
methyl 2-[[2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetate
CID 7325251
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
3-(1,2-dimethylindol-3-yl)-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 3969400
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-(3-morpholin-4-yl-3-oxopropyl)-3H-isoindol-1-one
CID 40975970

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one (CID 34909602) is (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is YXTZYGJVPJBMOK-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-19-27(24-8-4-5-9-25(24)31-19)28-22-6-2-3-7-23(22)29(36)34(28)18-26(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21/h2-13,28,31H,14-18H2,1H3/t28-/m0/s1.
What are the key properties of (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one?
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 482.56 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 34909602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).