5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one

C16H22BrN3O — CID 107399220

IUPAC5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCCN(CC1CCC1)c1cc2c(cc1Br)C(NC)C(=O)N2
InChIInChI=1S/C16H22BrN3O/c1-3-20(9-10-5-4-6-10)14-8-13-11(7-12(14)17)15(18-2)16(21)19-13/h7-8,10,15,18H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyYGNBDYXIZDZYPI-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.29
Rot. Bonds5

About 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one

5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one (PubChem CID 107399220) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
PubChem CID107399220
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCCN(CC1CCC1)c1cc2c(cc1Br)C(NC)C(=O)N2
InChIInChI=1S/C16H22BrN3O/c1-3-20(9-10-5-4-6-10)14-8-13-11(7-12(14)17)15(18-2)16(21)19-13/h7-8,10,15,18H,3-6,9H2,1-2H3,(H,19,21)
InChIKeyYGNBDYXIZDZYPI-UHFFFAOYSA-N
XLogP3.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one (CID 107399220) is 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one is CCN(CC1CCC1)c1cc2c(cc1Br)C(NC)C(=O)N2.
What is the InChIKey of 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one?
The InChIKey is YGNBDYXIZDZYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-20(9-10-5-4-6-10)14-8-13-11(7-12(14)17)15(18-2)16(21)19-13/h7-8,10,15,18H,3-6,9H2,1-2H3,(H,19,21).
What are the key properties of 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one?
5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one has a molecular weight of 352.28 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[cyclobutylmethyl(ethyl)amino]-3-(methylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 107399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).