5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide

C15H19BrN2O3S — CID 66746745

IUPAC5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(Br)cc2c(C3CCCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C15H19BrN2O3S/c16-10-6-11-13(8-18-14(11)12(7-10)15(17)19)9-2-1-4-22(20,21)5-3-9/h6-9,18,20-21H,1-5H2,(H2,17,19)
InChIKeyZDIADOPYDMDAGE-UHFFFAOYSA-N
MW387.30 g/mol
LogP4.05
Rot. Bonds2

About 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide

5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide (PubChem CID 66746745) has the molecular formula C15H19BrN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
PubChem CID66746745
Molecular FormulaC15H19BrN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.03
IUPAC Name5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(Br)cc2c(C3CCCS(O)(O)CC3)c[nH]c12
InChIInChI=1S/C15H19BrN2O3S/c16-10-6-11-13(8-18-14(11)12(7-10)15(17)19)9-2-1-4-22(20,21)5-3-9/h6-9,18,20-21H,1-5H2,(H2,17,19)
InChIKeyZDIADOPYDMDAGE-UHFFFAOYSA-N
XLogP4.05
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.05
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-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide?
The IUPAC name of 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide (CID 66746745) is 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide is NC(=O)c1cc(Br)cc2c(C3CCCS(O)(O)CC3)c[nH]c12.
What is the InChIKey of 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide?
The InChIKey is ZDIADOPYDMDAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3S/c16-10-6-11-13(8-18-14(11)12(7-10)15(17)19)9-2-1-4-22(20,21)5-3-9/h6-9,18,20-21H,1-5H2,(H2,17,19).
What are the key properties of 5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide?
5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide has a molecular weight of 387.30 g/mol, XLogP of 4.05, 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-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 66746745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).