5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline

C35H32F3N5O2S2 — CID 70081253

IUPAC5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(CSc3ccncc3)cc1)CC2.Nc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C23H20F3N3O2S.C12H12N2S/c1-31-21-12-16-8-11-29(20(16)13-19(21)23(24,25)26)22(30)28-17-4-2-15(3-5-17)14-32-18-6-9-27-10-7-18;13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30);1-8H,9,13H2
InChIKeyRWAQEEHWGUVDNX-UHFFFAOYSA-N
MW675.80 g/mol
LogP8.95
Rot. Bonds8

About 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline

5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline (PubChem CID 70081253) has the molecular formula C35H32F3N5O2S2 and a molecular weight of 675.80 g/mol. Its IUPAC name is 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline
PubChem CID70081253
Molecular FormulaC35H32F3N5O2S2
Molecular Weight675.80 g/mol
Exact Mass675.19
IUPAC Name5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline
SMILESCOc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(CSc3ccncc3)cc1)CC2.Nc1ccc(CSc2ccncc2)cc1
InChIInChI=1S/C23H20F3N3O2S.C12H12N2S/c1-31-21-12-16-8-11-29(20(16)13-19(21)23(24,25)26)22(30)28-17-4-2-15(3-5-17)14-32-18-6-9-27-10-7-18;13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30);1-8H,9,13H2
InChIKeyRWAQEEHWGUVDNX-UHFFFAOYSA-N
XLogP8.95
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.80
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-N-phenyl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10640590
5-methoxy-N-[3-(2-methyl-3-pyridinyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10550406
5-methoxy-N-(5-phenyl-3-pyridinyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10835537
5-methoxy-N-phenyl-N-(pyridin-4-ylmethylsulfanyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 90771545
5-methoxy-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 71458824
N-(3-fluoro-4-methoxy-5-pyridin-3-ylphenyl)-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005147
5-propylsulfanyl-N-pyridin-3-yl-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 10714852
N-(2,3-dihydro-1H-isoindol-5-yl)-5,6-dimethoxy-2,3-dihydroindole-1-carboxamide;2,2,2-trifluoroacetic acid
CID 167971379
2-deuterio-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175813762
N-[3-(dimethylamino)-2-ethoxyphenyl]-5-methoxy-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 67595367
5-methylsulfanyl-N-[4-(pyridine-2-carbonylamino)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 18005194
5-methoxy-N-phenyl-N-(pyridin-4-ylsulfonylmethyl)-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 57183557

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline?
The IUPAC name of 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline (CID 70081253) is 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline.
What is the SMILES notation for 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline?
The canonical SMILES for 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline is COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(CSc3ccncc3)cc1)CC2.Nc1ccc(CSc2ccncc2)cc1.
What is the InChIKey of 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline?
The InChIKey is RWAQEEHWGUVDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S.C12H12N2S/c1-31-21-12-16-8-11-29(20(16)13-19(21)23(24,25)26)22(30)28-17-4-2-15(3-5-17)14-32-18-6-9-27-10-7-18;13-11-3-1-10(2-4-11)9-15-12-5-7-14-8-6-12/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30);1-8H,9,13H2.
What are the key properties of 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline?
5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline has a molecular weight of 675.80 g/mol, XLogP of 8.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[4-(pyridin-4-ylsulfanylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide;4-(pyridin-4-ylsulfanylmethyl)aniline is sourced from PubChem (CID 70081253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).