3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide

C20H19F3N2O3S — CID 66746456

IUPAC3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H19F3N2O3S/c21-16-7-12(8-17(22)18(16)23)11-5-13-15(10-1-3-29(27,28)4-2-10)9-25-19(13)14(6-11)20(24)26/h5-10,25,27-28H,1-4H2,(H2,24,26)
InChIKeyGWCRRLWRMNKBAY-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.98
Rot. Bonds3

About 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide (PubChem CID 66746456) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
PubChem CID66746456
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H19F3N2O3S/c21-16-7-12(8-17(22)18(16)23)11-5-13-15(10-1-3-29(27,28)4-2-10)9-25-19(13)14(6-11)20(24)26/h5-10,25,27-28H,1-4H2,(H2,24,26)
InChIKeyGWCRRLWRMNKBAY-UHFFFAOYSA-N
XLogP4.98
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,1-dioxothian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746457
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
5-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothian-4-yl)-1H-indole-7-carboxamide
CID 66747080
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
CID 66746745
3-[(4S)-1,1-dihydroxy-2,2-dimethylthian-4-yl]-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 66745950
3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
CID 66747317
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
3-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-fluoro-3-methylphenyl)-1H-indole-7-carboxamide
CID 66746755

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide (CID 66746456) is 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2cc(F)c(F)c(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide?
The InChIKey is GWCRRLWRMNKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c21-16-7-12(8-17(22)18(16)23)11-5-13-15(10-1-3-29(27,28)4-2-10)9-25-19(13)14(6-11)20(24)26/h5-10,25,27-28H,1-4H2,(H2,24,26).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 4.98, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).