5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione

C12H8BrN5O2S — CID 79343661

IUPAC5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nnnn3C3CC3)c(Br)cc2C1=O
InChIInChI=1S/C12H8BrN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20)
InChIKeyKYTHCGKRIXZPGE-UHFFFAOYSA-N
MW366.20 g/mol
LogP2.06
Rot. Bonds3

About 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione

5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione (PubChem CID 79343661) has the molecular formula C12H8BrN5O2S and a molecular weight of 366.20 g/mol. Its IUPAC name is 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione
PubChem CID79343661
Molecular FormulaC12H8BrN5O2S
Molecular Weight366.20 g/mol
Exact Mass364.96
IUPAC Name5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione
SMILESO=C1Nc2cc(Sc3nnnn3C3CC3)c(Br)cc2C1=O
InChIInChI=1S/C12H8BrN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20)
InChIKeyKYTHCGKRIXZPGE-UHFFFAOYSA-N
XLogP2.06
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione?
The IUPAC name of 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione (CID 79343661) is 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione?
The canonical SMILES for 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione is O=C1Nc2cc(Sc3nnnn3C3CC3)c(Br)cc2C1=O.
What is the InChIKey of 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione?
The InChIKey is KYTHCGKRIXZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O2S/c13-7-3-6-8(14-11(20)10(6)19)4-9(7)21-12-15-16-17-18(12)5-1-2-5/h3-5H,1-2H2,(H,14,19,20).
What are the key properties of 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione?
5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione has a molecular weight of 366.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1H-indole-2,3-dione is sourced from PubChem (CID 79343661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).