2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

C22H27FN4O2+2 — CID 8719140

IUPAC2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)N2CCc3ccccc32)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O2/c23-18-5-7-19(8-6-18)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27-10-9-17-3-1-2-4-20(17)27/h1-8H,9-16H2,(H,24,28)/p+2
InChIKeyJQNXPFFWQUUVHR-UHFFFAOYSA-P
MW398.48 g/mol
LogP-0.86
Rot. Bonds5

About 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 8719140) has the molecular formula C22H27FN4O2+2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID8719140
Molecular FormulaC22H27FN4O2+2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)N2CCc3ccccc32)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O2/c23-18-5-7-19(8-6-18)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27-10-9-17-3-1-2-4-20(17)27/h1-8H,9-16H2,(H,24,28)/p+2
InChIKeyJQNXPFFWQUUVHR-UHFFFAOYSA-P
XLogP-0.86
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719141
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 8704149
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
1-(2,3-dihydroindol-1-yl)-2-(4-methyl-1,4-diazepane-1,4-diium-1-yl)ethanone
CID 2351757
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892928
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
4-(2,3-dihydroindole-1-carbonyl)-N-(4-fluorophenyl)benzamide
CID 109049539
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (CID 8719140) is 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is O=C(C[NH+]1CC[NH+](CC(=O)N2CCc3ccccc32)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is JQNXPFFWQUUVHR-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H25FN4O2/c23-18-5-7-19(8-6-18)24-21(28)15-25-11-13-26(14-12-25)16-22(29)27-10-9-17-3-1-2-4-20(17)27/h1-8H,9-16H2,(H,24,28)/p+2.
What are the key properties of 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 398.48 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 8719140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).