1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C27H29FN4O4 — CID 55452065

IUPAC1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H29FN4O4/c28-20-7-5-19(6-8-20)25-22(21-3-1-2-4-23(21)29-25)9-10-24(33)30-11-13-31(14-12-30)26(34)27(35)32-15-17-36-18-16-32/h1-8,29H,9-18H2
InChIKeyQWKRHYTYTFTNAG-UHFFFAOYSA-N
MW492.55 g/mol
LogP2.44
Rot. Bonds4

About 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 55452065) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID55452065
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESO=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(C(=O)C(=O)N2CCOCC2)CC1
InChIInChI=1S/C27H29FN4O4/c28-20-7-5-19(6-8-20)25-22(21-3-1-2-4-23(21)29-25)9-10-24(33)30-11-13-31(14-12-30)26(34)27(35)32-15-17-36-18-16-32/h1-8,29H,9-18H2
InChIKeyQWKRHYTYTFTNAG-UHFFFAOYSA-N
XLogP2.44
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxylic acid
CID 125120622
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17481914
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975974
2-[4-[2-[2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 59920987
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
CID 41014984
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55506676
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanamide
CID 8869378
4-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoyl]morpholine-2-carboxamide
CID 49418941
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 55415175
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-pyrrolidin-1-ylsulfonylpropanamide
CID 167784657
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803522
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propan-1-one
CID 51488484

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 55452065) is 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(C(=O)C(=O)N2CCOCC2)CC1.
What is the InChIKey of 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is QWKRHYTYTFTNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-20-7-5-19(6-8-20)25-22(21-3-1-2-4-23(21)29-25)9-10-24(33)30-11-13-31(14-12-30)26(34)27(35)32-15-17-36-18-16-32/h1-8,29H,9-18H2.
What are the key properties of 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 492.55 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 55452065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).