methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate

C20H18BrNO3 — CID 55557096

IUPACmethyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H18BrNO3/c1-25-18(23)14-5-6-17-13(11-14)7-10-22(17)19(24)20(8-9-20)15-3-2-4-16(21)12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyPKFDFJMSFWMOKT-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.86
Rot. Bonds3

About methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55557096) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55557096
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namemethyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)C1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H18BrNO3/c1-25-18(23)14-5-6-17-13(11-14)7-10-22(17)19(24)20(8-9-20)15-3-2-4-16(21)12-15/h2-6,11-12H,7-10H2,1H3
InChIKeyPKFDFJMSFWMOKT-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
[1-(3-bromophenyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 134034309
methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
[4-[1-(3-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 55807895
methyl 1-[2-(3-methylphenoxy)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 134033414
(5-bromo-2,3-dihydroindol-1-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120620289
methyl 1-(2-phenoxy-2-phenylacetyl)-2,3-dihydroindole-5-carboxylate
CID 55758876
1-acetyl-N-[1-(3-bromophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 55577789
methyl 1-[2-(difluoromethoxy)benzoyl]-2,3-dihydroindole-5-carboxylate
CID 51338171

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate (CID 55557096) is methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)C1(c2cccc(Br)c2)CC1.
What is the InChIKey of methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is PKFDFJMSFWMOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-25-18(23)14-5-6-17-13(11-14)7-10-22(17)19(24)20(8-9-20)15-3-2-4-16(21)12-15/h2-6,11-12H,7-10H2,1H3.
What are the key properties of methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-bromophenyl)cyclopropanecarbonyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).