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

C20H20Cl2N2O3S — CID 66746128

IUPAC5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H20Cl2N2O3S/c21-17-2-1-12(9-18(17)22)13-7-14-16(11-3-5-28(26,27)6-4-11)10-24-19(14)15(8-13)20(23)25/h1-2,7-11,24,26-27H,3-6H2,(H2,23,25)
InChIKeyTWILOVOWFIUMJP-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.87
Rot. Bonds3

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

5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide (PubChem CID 66746128) has the molecular formula C20H20Cl2N2O3S and a molecular weight of 439.36 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
PubChem CID66746128
Molecular FormulaC20H20Cl2N2O3S
Molecular Weight439.36 g/mol
Exact Mass438.06
IUPAC Name5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C20H20Cl2N2O3S/c21-17-2-1-12(9-18(17)22)13-7-14-16(11-3-5-28(26,27)6-4-11)10-24-19(14)15(8-13)20(23)25/h1-2,7-11,24,26-27H,3-6H2,(H2,23,25)
InChIKeyTWILOVOWFIUMJP-UHFFFAOYSA-N
XLogP5.87
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide (CID 66746128) is 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c(C3CCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
The InChIKey is TWILOVOWFIUMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3S/c21-17-2-1-12(9-18(17)22)13-7-14-16(11-3-5-28(26,27)6-4-11)10-24-19(14)15(8-13)20(23)25/h1-2,7-11,24,26-27H,3-6H2,(H2,23,25).
What are the key properties of 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide?
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide has a molecular weight of 439.36 g/mol, XLogP of 5.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).