3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one

C18H20BrNO — CID 106986661

IUPAC3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one
SMILESO=C1Nc2c(Br)cccc2C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20BrNO/c19-14-3-1-2-13-15(17(21)20-16(13)14)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12,15H,4-9H2,(H,20,21)
InChIKeyZFTTZLWNCBENTR-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.70
Rot. Bonds1

About 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one

3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one (PubChem CID 106986661) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one
PubChem CID106986661
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one
SMILESO=C1Nc2c(Br)cccc2C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20BrNO/c19-14-3-1-2-13-15(17(21)20-16(13)14)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12,15H,4-9H2,(H,20,21)
InChIKeyZFTTZLWNCBENTR-UHFFFAOYSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1-adamantyl)-7-methyl-1,3-dihydroindol-2-one
CID 106986659
10-(2-bromophenyl)-8-azaspiro[4.5]decane-7,9-dione
CID 79454503
7-bromo-3-pentan-3-yl-1,3-dihydroindol-2-one
CID 106986727
5-(2-bromophenyl)-9-oxa-3-azaspiro[5.5]undecane-2,4-dione
CID 79454268
7-bromo-3-(3,4-dimethylphenyl)-1,3-dihydroindol-2-one
CID 171783469
8-bromo-4-(methylamino)-3,4-dihydro-1H-quinolin-2-one
CID 84635515
(1aS,7bS)-7-bromo-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 98125266
(1aR,7bS)-4-bromo-1a,2,3,7b-tetrahydro-1H-cyclopropa[c]quinoline
CID 124676964
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
5-bromo-4-methyl-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 169499141
7-chloro-3-(1-methylcyclohexyl)-1,3-dihydroindol-2-one
CID 106986742
1-bromo-3-[2-(bromomethyl)cyclopropyl]-2-fluorobenzene
CID 131142311

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one?
The IUPAC name of 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one (CID 106986661) is 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one is O=C1Nc2c(Br)cccc2C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one?
The InChIKey is ZFTTZLWNCBENTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-14-3-1-2-13-15(17(21)20-16(13)14)18-7-10-4-11(8-18)6-12(5-10)9-18/h1-3,10-12,15H,4-9H2,(H,20,21).
What are the key properties of 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one?
3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one has a molecular weight of 346.27 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-7-bromo-1,3-dihydroindol-2-one is sourced from PubChem (CID 106986661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).