[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate

C23H19FN2O3S — CID 55404137

IUPAC[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c2ccccc21
InChIInChI=1S/C23H19FN2O3S/c1-26-13-18(17-5-2-3-6-19(17)26)23(28)29-14-21(27)25-22(20-7-4-12-30-20)15-8-10-16(24)11-9-15/h2-13,22H,14H2,1H3,(H,25,27)
InChIKeyPHCXRKXNASOCEP-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.44
Rot. Bonds6

About [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate (PubChem CID 55404137) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
PubChem CID55404137
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c2ccccc21
InChIInChI=1S/C23H19FN2O3S/c1-26-13-18(17-5-2-3-6-19(17)26)23(28)29-14-21(27)25-22(20-7-4-12-30-20)15-8-10-16(24)11-9-15/h2-13,22H,14H2,1H3,(H,25,27)
InChIKeyPHCXRKXNASOCEP-UHFFFAOYSA-N
XLogP4.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate with MolForge

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Related Compounds

[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 43032778
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-methylindole-3-carboxylate
CID 33457652
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817198
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-oxopentanoate
CID 9199170
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290917
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019762
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 9348416
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 46609045
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228850
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 18776513

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The IUPAC name of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate (CID 55404137) is [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate.
What is the SMILES notation for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The canonical SMILES for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate is Cn1cc(C(=O)OCC(=O)NC(c2ccc(F)cc2)c2cccs2)c2ccccc21.
What is the InChIKey of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
The InChIKey is PHCXRKXNASOCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-26-13-18(17-5-2-3-6-19(17)26)23(28)29-14-21(27)25-22(20-7-4-12-30-20)15-8-10-16(24)11-9-15/h2-13,22H,14H2,1H3,(H,25,27).
What are the key properties of [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate?
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate is sourced from PubChem (CID 55404137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).