methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

C28H25FN4O3S — CID 140648122

IUPACmethyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccc(F)cc1)NCc1cscn1
InChIInChI=1S/C28H25FN4O3S/c1-36-28(35)24-13-20(19-6-9-30-10-7-19)14-26-23(24)8-11-33(26)27(34)25(31-15-22-16-37-17-32-22)12-18-2-4-21(29)5-3-18/h2-7,9-10,13-14,16-17,25,31H,8,11-12,15H2,1H3/t25-/m0/s1
InChIKeyZYAFJPHOWGSPNN-VWLOTQADSA-N
MW516.60 g/mol
LogP4.42
Rot. Bonds8

About methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (PubChem CID 140648122) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
PubChem CID140648122
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC Namemethyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccc(F)cc1)NCc1cscn1
InChIInChI=1S/C28H25FN4O3S/c1-36-28(35)24-13-20(19-6-9-30-10-7-19)14-26-23(24)8-11-33(26)27(34)25(31-15-22-16-37-17-32-22)12-18-2-4-21(29)5-3-18/h2-7,9-10,13-14,16-17,25,31H,8,11-12,15H2,1H3/t25-/m0/s1
InChIKeyZYAFJPHOWGSPNN-VWLOTQADSA-N
XLogP4.42
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (CID 140648122) is methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@H](Cc1ccc(F)cc1)NCc1cscn1.
What is the InChIKey of methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The InChIKey is ZYAFJPHOWGSPNN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-36-28(35)24-13-20(19-6-9-30-10-7-19)14-26-23(24)8-11-33(26)27(34)25(31-15-22-16-37-17-32-22)12-18-2-4-21(29)5-3-18/h2-7,9-10,13-14,16-17,25,31H,8,11-12,15H2,1H3/t25-/m0/s1.
What are the key properties of methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-3-(4-fluorophenyl)-2-(1,3-thiazol-4-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 140648122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).