5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide

C16H21BrN2O3S — CID 66746085

IUPAC5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide
SMILESCC1CC(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC(C)S1(O)O
InChIInChI=1S/C16H21BrN2O3S/c1-8-3-10(4-9(2)23(8,21)22)14-7-19-15-12(14)5-11(17)6-13(15)16(18)20/h5-10,19,21-22H,3-4H2,1-2H3,(H2,18,20)
InChIKeyXLBFCYSXHCNGKV-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.43
Rot. Bonds2

About 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide

5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide (PubChem CID 66746085) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide
PubChem CID66746085
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide
SMILESCC1CC(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC(C)S1(O)O
InChIInChI=1S/C16H21BrN2O3S/c1-8-3-10(4-9(2)23(8,21)22)14-7-19-15-12(14)5-11(17)6-13(15)16(18)20/h5-10,19,21-22H,3-4H2,1-2H3,(H2,18,20)
InChIKeyXLBFCYSXHCNGKV-UHFFFAOYSA-N
XLogP4.43
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide (CID 66746085) is 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide is CC1CC(c2c[nH]c3c(C(N)=O)cc(Br)cc23)CC(C)S1(O)O.
What is the InChIKey of 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide?
The InChIKey is XLBFCYSXHCNGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c1-8-3-10(4-9(2)23(8,21)22)14-7-19-15-12(14)5-11(17)6-13(15)16(18)20/h5-10,19,21-22H,3-4H2,1-2H3,(H2,18,20).
What are the key properties of 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide?
5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide has a molecular weight of 401.33 g/mol, XLogP of 4.43, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).