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

C29H27FN4O2 — CID 4567476

IUPAC2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H27FN4O2/c1-19(28(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21)34-27(23-7-2-3-8-24(23)29(34)36)25-18-31-26-9-5-4-6-22(25)26/h2-13,18-19,27,31H,14-17H2,1H3
InChIKeyYCVZRHAZLFIMOX-UHFFFAOYSA-N
MW482.56 g/mol
LogP4.59
Rot. Bonds4

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

2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 4567476) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID4567476
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H27FN4O2/c1-19(28(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21)34-27(23-7-2-3-8-24(23)29(34)36)25-18-31-26-9-5-4-6-22(25)26/h2-13,18-19,27,31H,14-17H2,1H3
InChIKeyYCVZRHAZLFIMOX-UHFFFAOYSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
(3R)-3-(1H-indol-3-yl)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 41031632
(3R)-3-(1H-indol-3-yl)-2-[(1S)-1-phenylethyl]-3H-isoindol-1-one
CID 41031631
(2R)-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)propanamide
CID 41168499
(2S)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575761
(2R)-N-[2-(diethylamino)ethyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 40575753
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3H-isoindol-1-one
CID 34909539
3-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-quinazoline-2,4-dione
CID 4911305
(3S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909602
(3S)-2-[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl]-3-(1-methylindol-3-yl)-3H-isoindol-1-one
CID 7345490
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087091

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (CID 4567476) is 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is CC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N1C(=O)c2ccccc2C1c1c[nH]c2ccccc12.
What is the InChIKey of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is YCVZRHAZLFIMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c1-19(28(35)33-16-14-32(15-17-33)21-12-10-20(30)11-13-21)34-27(23-7-2-3-8-24(23)29(34)36)25-18-31-26-9-5-4-6-22(25)26/h2-13,18-19,27,31H,14-17H2,1H3.
What are the key properties of 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 482.56 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 4567476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).