5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

C23H20F3N3O2S — CID 90771545

IUPAC5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)N(SCc1ccncc1)c1ccccc1)CC2
InChIInChI=1S/C23H20F3N3O2S/c1-31-21-13-17-9-12-28(20(17)14-19(21)23(24,25)26)22(30)29(18-5-3-2-4-6-18)32-15-16-7-10-27-11-8-16/h2-8,10-11,13-14H,9,12,15H2,1H3
InChIKeyUMTXCKXVRCIOJP-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.95
Rot. Bonds5

About 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide

5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (PubChem CID 90771545) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
PubChem CID90771545
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)N(SCc1ccncc1)c1ccccc1)CC2
InChIInChI=1S/C23H20F3N3O2S/c1-31-21-13-17-9-12-28(20(17)14-19(21)23(24,25)26)22(30)29(18-5-3-2-4-6-18)32-15-16-7-10-27-11-8-16/h2-8,10-11,13-14H,9,12,15H2,1H3
InChIKeyUMTXCKXVRCIOJP-UHFFFAOYSA-N
XLogP5.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N-phenyl-N-(pyridin-4-ylsulfonylmethyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 57183557
5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline
CID 70081253
5-methoxy-N-phenyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10640590
2-deuterio-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175813762
5-methoxy-N-(5-phenyl-3-pyridinyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10835537
[5-methylsulfanyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carbonyl]-phenylcarbamic acid
CID 57249793
[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 70083791
5-methoxy-N-[3-(2-methyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10550406
5-methoxy-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 71458824
N-[3-(dimethylamino)-2-ethoxyphenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 67595367
N-(3-fluoro-4-methoxy-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005147
1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]propan-1-one
CID 78851365

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide (CID 90771545) is 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is COc1cc2c(cc1C(F)(F)F)N(C(=O)N(SCc1ccncc1)c1ccccc1)CC2.
What is the InChIKey of 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is UMTXCKXVRCIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-31-21-13-17-9-12-28(20(17)14-19(21)23(24,25)26)22(30)29(18-5-3-2-4-6-18)32-15-16-7-10-27-11-8-16/h2-8,10-11,13-14H,9,12,15H2,1H3.
What are the key properties of 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide?
5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 90771545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).