methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate

C16H20Br3NO2 — CID 155591614

IUPACmethyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(CCBr)C(CBr)N2C(C)C
InChIInChI=1S/C16H20Br3NO2/c1-9(2)20-14(8-18)11(4-5-17)12-6-10(16(21)22-3)7-13(19)15(12)20/h6-7,9,11,14H,4-5,8H2,1-3H3
InChIKeyHPNQAVUEGVIYHN-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.10
Rot. Bonds5

About methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate

methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate (PubChem CID 155591614) has the molecular formula C16H20Br3NO2 and a molecular weight of 498.05 g/mol. Its IUPAC name is methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate
PubChem CID155591614
Molecular FormulaC16H20Br3NO2
Molecular Weight498.05 g/mol
Exact Mass494.90
IUPAC Namemethyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(CCBr)C(CBr)N2C(C)C
InChIInChI=1S/C16H20Br3NO2/c1-9(2)20-14(8-18)11(4-5-17)12-6-10(16(21)22-3)7-13(19)15(12)20/h6-7,9,11,14H,4-5,8H2,1-3H3
InChIKeyHPNQAVUEGVIYHN-UHFFFAOYSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
CID 155591593
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 160854567
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
methyl 5-bromo-6-(hydroxymethyl)pyridine-3-carboxylate
CID 134206230
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
methyl 3-bromo-5-chloro-4-(chloromethyl)benzoate
CID 171023317

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate (CID 155591614) is methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)C(CCBr)C(CBr)N2C(C)C.
What is the InChIKey of methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate?
The InChIKey is HPNQAVUEGVIYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br3NO2/c1-9(2)20-14(8-18)11(4-5-17)12-6-10(16(21)22-3)7-13(19)15(12)20/h6-7,9,11,14H,4-5,8H2,1-3H3.
What are the key properties of methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate?
methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate has a molecular weight of 498.05 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 155591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).