methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate

C14H18BrNO2 — CID 155591593

IUPACmethyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)N(C(C)C)CC2C
InChIInChI=1S/C14H18BrNO2/c1-8(2)16-7-9(3)13-11(15)5-10(6-12(13)16)14(17)18-4/h5-6,8-9H,7H2,1-4H3
InChIKeyJABCVAAIOXRSMV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.57
Rot. Bonds2

About methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate

methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate (PubChem CID 155591593) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
PubChem CID155591593
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)N(C(C)C)CC2C
InChIInChI=1S/C14H18BrNO2/c1-8(2)16-7-9(3)13-11(15)5-10(6-12(13)16)14(17)18-4/h5-6,8-9H,7H2,1-4H3
InChIKeyJABCVAAIOXRSMV-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-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 6-bromo-3-methyl-1-propan-2-ylsulfanyl-2,3-dihydroindole-4-carboxylate
CID 142345647
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-3-(2-bromoethyl)-2-(bromomethyl)-1-propan-2-yl-2,3-dihydroindole-5-carboxylate
CID 155591614
dimethyl 5-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 55604851
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 3-bromo-4-fluoro-5-morpholin-4-ylbenzoate
CID 177331102
methyl 7-bromo-2-hydroxy-3-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 160854567
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
dimethyl 5-bromo-4-chlorobenzene-1,3-dicarboxylate
CID 15839798
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate (CID 155591593) is methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate is COC(=O)c1cc(Br)c2c(c1)N(C(C)C)CC2C.
What is the InChIKey of methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate?
The InChIKey is JABCVAAIOXRSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-8(2)16-7-9(3)13-11(15)5-10(6-12(13)16)14(17)18-4/h5-6,8-9H,7H2,1-4H3.
What are the key properties of methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate?
methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-methyl-1-propan-2-yl-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 155591593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).