1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione

C17H22BrNO2 — CID 65014400

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CC(CBr)C(C)(C)C
InChIInChI=1S/C17H22BrNO2/c1-10-6-11(2)14-13(7-10)15(20)16(21)19(14)9-12(8-18)17(3,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyKYMPLDRDTPKXNZ-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.89
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione

1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione (PubChem CID 65014400) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
PubChem CID65014400
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
SMILESCc1cc(C)c2c(c1)C(=O)C(=O)N2CC(CBr)C(C)(C)C
InChIInChI=1S/C17H22BrNO2/c1-10-6-11(2)14-13(7-10)15(20)16(21)19(14)9-12(8-18)17(3,4)5/h6-7,12H,8-9H2,1-5H3
InChIKeyKYMPLDRDTPKXNZ-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione (CID 65014400) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione is Cc1cc(C)c2c(c1)C(=O)C(=O)N2CC(CBr)C(C)(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione?
The InChIKey is KYMPLDRDTPKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-10-6-11(2)14-13(7-10)15(20)16(21)19(14)9-12(8-18)17(3,4)5/h6-7,12H,8-9H2,1-5H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione has a molecular weight of 352.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione is sourced from PubChem (CID 65014400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).