[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C25H26FN3O3 — CID 31229427

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)28-11-13-29(14-12-28)24(30)16-32-25(31)17-5-10-23-21(15-17)20-3-1-2-4-22(20)27-23/h5-10,15,27H,1-4,11-14,16H2
InChIKeyKMSVLIKAOOEWII-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.69
Rot. Bonds4

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 31229427) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID31229427
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)28-11-13-29(14-12-28)24(30)16-32-25(31)17-5-10-23-21(15-17)20-3-1-2-4-22(20)27-23/h5-10,15,27H,1-4,11-14,16H2
InChIKeyKMSVLIKAOOEWII-UHFFFAOYSA-N
XLogP3.69
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 27029223
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4794097
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-chlorobenzoate
CID 7378652
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 7259287
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2449280
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925040
(2-oxo-2-pyrrolidin-1-ylethyl) 4-fluorobenzoate
CID 2371316
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 7404422
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-(4-carbamoylanilino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 8005462
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376508

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 31229427) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is KMSVLIKAOOEWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c26-18-6-8-19(9-7-18)28-11-13-29(14-12-28)24(30)16-32-25(31)17-5-10-23-21(15-17)20-3-1-2-4-22(20)27-23/h5-10,15,27H,1-4,11-14,16H2.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 31229427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).