3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one

C12H11BrN6OS — CID 79344607

IUPAC3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(Sc3nnnn3C3CC3)c(Br)cc21
InChIInChI=1S/C12H11BrN6OS/c13-7-3-6-8(15-11(20)10(6)14)4-9(7)21-12-16-17-18-19(12)5-1-2-5/h3-5,10H,1-2,14H2,(H,15,20)
InChIKeyZZRQUOLMUNFWHF-UHFFFAOYSA-N
MW367.23 g/mol
LogP1.87
Rot. Bonds3

About 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one

3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one (PubChem CID 79344607) has the molecular formula C12H11BrN6OS and a molecular weight of 367.23 g/mol. Its IUPAC name is 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one
PubChem CID79344607
Molecular FormulaC12H11BrN6OS
Molecular Weight367.23 g/mol
Exact Mass365.99
IUPAC Name3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one
SMILESNC1C(=O)Nc2cc(Sc3nnnn3C3CC3)c(Br)cc21
InChIInChI=1S/C12H11BrN6OS/c13-7-3-6-8(15-11(20)10(6)14)4-9(7)21-12-16-17-18-19(12)5-1-2-5/h3-5,10H,1-2,14H2,(H,15,20)
InChIKeyZZRQUOLMUNFWHF-UHFFFAOYSA-N
XLogP1.87
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one (CID 79344607) is 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one is NC1C(=O)Nc2cc(Sc3nnnn3C3CC3)c(Br)cc21.
What is the InChIKey of 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one?
The InChIKey is ZZRQUOLMUNFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6OS/c13-7-3-6-8(15-11(20)10(6)14)4-9(7)21-12-16-17-18-19(12)5-1-2-5/h3-5,10H,1-2,14H2,(H,15,20).
What are the key properties of 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one has a molecular weight of 367.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-(1-cyclopropyltetrazol-5-yl)sulfanyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 79344607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).