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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Related Compounds

5-bromo-3-(1,1-dihydroxy-2,6-dimethylthian-4-yl)-1H-indole-7-carboxamide
CID 66746085
3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
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
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
3-(1,1-dioxothian-3-yl)-5-(4-fluorophenyl)-1H-indole-7-carboxamide
CID 59332691
3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
CID 66746921
3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
CID 66747317
5-bromo-3-(thian-3-yl)-1H-indole-7-carboxylic acid
CID 123162175
5-bromo-3-[(1,1-dioxothian-4-yl)methyl]-1H-indole-7-carboxamide
CID 59332646

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).