1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone

C12H14BrClN2O — CID 82490288

IUPAC1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone
SMILESCC1(C)CN(C(=O)CCl)c2c(N)cc(Br)cc21
InChIInChI=1S/C12H14BrClN2O/c1-12(2)6-16(10(17)5-14)11-8(12)3-7(13)4-9(11)15/h3-4H,5-6,15H2,1-2H3
InChIKeyPIBQVFLLOKPNOY-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.89
Rot. Bonds1

About 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone

1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone (PubChem CID 82490288) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone.

Molecular Properties

Compound Name1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone
PubChem CID82490288
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone
SMILESCC1(C)CN(C(=O)CCl)c2c(N)cc(Br)cc21
InChIInChI=1S/C12H14BrClN2O/c1-12(2)6-16(10(17)5-14)11-8(12)3-7(13)4-9(11)15/h3-4H,5-6,15H2,1-2H3
InChIKeyPIBQVFLLOKPNOY-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7-amino-3,3,5-trimethyl-2H-indol-1-yl)-cyclopropylmethanone
CID 82478652
methyl 7-bromo-5-chloro-3,3-dimethyl-2H-indole-1-carboxylate
CID 82490290
tert-butyl 5-bromo-3,3-dimethyl-7-nitro-2H-indole-1-carboxylate
CID 82490367
1-(2-amino-4-bromo-6-chlorophenyl)-2-chloroethanone
CID 171011742
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-chloroethanone
CID 166407084
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264
(2-amino-5-bromophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102744843
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
1-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-chloroethanone
CID 82490299
2-(1-aminocyclopentyl)-4-bromoaniline
CID 89287686
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
1-(7-bromo-2,3-dihydroindol-1-yl)-2-chloroethanone
CID 166407068

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone?
The IUPAC name of 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone (CID 82490288) is 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone.
What is the SMILES notation for 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone?
The canonical SMILES for 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone is CC1(C)CN(C(=O)CCl)c2c(N)cc(Br)cc21.
What is the InChIKey of 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone?
The InChIKey is PIBQVFLLOKPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-12(2)6-16(10(17)5-14)11-8(12)3-7(13)4-9(11)15/h3-4H,5-6,15H2,1-2H3.
What are the key properties of 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone?
1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone has a molecular weight of 317.61 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-5-bromo-3,3-dimethyl-2H-indol-1-yl)-2-chloroethanone is sourced from PubChem (CID 82490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).