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

C20H21FN2O3S — CID 66746181

IUPAC3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2cccc(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H21FN2O3S/c21-15-3-1-2-13(8-15)14-9-16-18(12-4-6-27(25,26)7-5-12)11-23-19(16)17(10-14)20(22)24/h1-3,8-12,23,25-26H,4-7H2,(H2,22,24)
InChIKeyRLBRHPWTAHTSJI-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.70
Rot. Bonds3

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

3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide (PubChem CID 66746181) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
PubChem CID66746181
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2cccc(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H21FN2O3S/c21-15-3-1-2-13(8-15)14-9-16-18(12-4-6-27(25,26)7-5-12)11-23-19(16)17(10-14)20(22)24/h1-3,8-12,23,25-26H,4-7H2,(H2,22,24)
InChIKeyRLBRHPWTAHTSJI-UHFFFAOYSA-N
XLogP4.70
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide (CID 66746181) is 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2cccc(F)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide?
The InChIKey is RLBRHPWTAHTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c21-15-3-1-2-13(8-15)14-9-16-18(12-4-6-27(25,26)7-5-12)11-23-19(16)17(10-14)20(22)24/h1-3,8-12,23,25-26H,4-7H2,(H2,22,24).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 4.70, 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-fluorophenyl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).