N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

C23H27FN4O2+2 — CID 8804828

IUPACN-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O2/c1-16(23(30)20-14-25-21-5-3-2-4-19(20)21)28-12-10-27(11-13-28)15-22(29)26-18-8-6-17(24)7-9-18/h2-9,14,16,25H,10-13,15H2,1H3,(H,26,29)/p+2/t16-/m0/s1
InChIKeyPQEMDBIBAWMTOL-INIZCTEOSA-P
MW410.49 g/mol
LogP0.30
Rot. Bonds6

About N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 8804828) has the molecular formula C23H27FN4O2+2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID8804828
Molecular FormulaC23H27FN4O2+2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
SMILESC[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H25FN4O2/c1-16(23(30)20-14-25-21-5-3-2-4-19(20)21)28-12-10-27(11-13-28)15-22(29)26-18-8-6-17(24)7-9-18/h2-9,14,16,25H,10-13,15H2,1H3,(H,26,29)/p+2/t16-/m0/s1
InChIKeyPQEMDBIBAWMTOL-INIZCTEOSA-P
XLogP0.30
TPSA70.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8917471
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 8694594
(2S)-1-(1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]propan-1-one
CID 7735287
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
2-[4-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 8774223
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 8693612
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
2-[[1-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411340
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]azanium
CID 8791398
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9433590
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719175
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-phenylethyl)acetamide
CID 9435923

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide (CID 8804828) is N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is C[C@@H](C(=O)c1c[nH]c2ccccc12)[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is PQEMDBIBAWMTOL-INIZCTEOSA-P. The full InChI is InChI=1S/C23H25FN4O2/c1-16(23(30)20-14-25-21-5-3-2-4-19(20)21)28-12-10-27(11-13-28)15-22(29)26-18-8-6-17(24)7-9-18/h2-9,14,16,25H,10-13,15H2,1H3,(H,26,29)/p+2/t16-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 410.49 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 8804828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).