4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide

C29H29FN4O2 — CID 112826584

IUPAC4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)CCc3c(-c4ccccc4)[nH]c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C29H29FN4O2/c30-23-10-12-26-25(18-23)24(28(32-26)21-4-2-1-3-5-21)11-13-27(35)34-16-14-33(15-17-34)19-20-6-8-22(9-7-20)29(31)36/h1-10,12,18,32H,11,13-17,19H2,(H2,31,36)
InChIKeyIETULILDQAMECC-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.35
Rot. Bonds7

About 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide

4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide (PubChem CID 112826584) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide
PubChem CID112826584
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1ccc(CN2CCN(C(=O)CCc3c(-c4ccccc4)[nH]c4ccc(F)cc34)CC2)cc1
InChIInChI=1S/C29H29FN4O2/c30-23-10-12-26-25(18-23)24(28(32-26)21-4-2-1-3-5-21)11-13-27(35)34-16-14-33(15-17-34)19-20-6-8-22(9-7-20)29(31)36/h1-10,12,18,32H,11,13-17,19H2,(H2,31,36)
InChIKeyIETULILDQAMECC-UHFFFAOYSA-N
XLogP4.35
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-2-phenyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55506676
N-[1-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperidin-4-yl]benzamide
CID 46521131
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
1-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257302
2-(5-fluoro-2-phenyl-1H-indol-3-yl)acetamide
CID 152609120
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 166586133
1-[4-[3-[2-(4-fluorophenyl)-1H-indol-3-yl]propanoyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452065
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17481914
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-(3-hydroxypropyl)propanamide
CID 78854501
3-(5-fluoro-2-phenyl-1H-indol-3-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]propanamide
CID 46463974
3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide (CID 112826584) is 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide is NC(=O)c1ccc(CN2CCN(C(=O)CCc3c(-c4ccccc4)[nH]c4ccc(F)cc34)CC2)cc1.
What is the InChIKey of 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is IETULILDQAMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c30-23-10-12-26-25(18-23)24(28(32-26)21-4-2-1-3-5-21)11-13-27(35)34-16-14-33(15-17-34)19-20-6-8-22(9-7-20)29(31)36/h1-10,12,18,32H,11,13-17,19H2,(H2,31,36).
What are the key properties of 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide?
4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanoyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 112826584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).