methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate

C24H25BrFNO3 — CID 22627223

IUPACmethyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C24H25BrFNO3/c1-5-6-20-22(23(28)14(2)3)18-10-8-15(24(29)30-4)11-21(18)27(20)13-16-7-9-17(25)12-19(16)26/h7-12,14H,5-6,13H2,1-4H3
InChIKeySZRPUDQKEWGVGB-UHFFFAOYSA-N
MW474.37 g/mol
LogP6.17
Rot. Bonds7

About methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate

methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate (PubChem CID 22627223) has the molecular formula C24H25BrFNO3 and a molecular weight of 474.37 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate
PubChem CID22627223
Molecular FormulaC24H25BrFNO3
Molecular Weight474.37 g/mol
Exact Mass473.10
IUPAC Namemethyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate
SMILESCCCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccc(Br)cc1F
InChIInChI=1S/C24H25BrFNO3/c1-5-6-20-22(23(28)14(2)3)18-10-8-15(24(29)30-4)11-21(18)27(20)13-16-7-9-17(25)12-19(16)26/h7-12,14H,5-6,13H2,1-4H3
InChIKeySZRPUDQKEWGVGB-UHFFFAOYSA-N
XLogP6.17
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate (CID 22627223) is methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate is CCCc1c(C(=O)C(C)C)c2ccc(C(=O)OC)cc2n1Cc1ccc(Br)cc1F.
What is the InChIKey of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate?
The InChIKey is SZRPUDQKEWGVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFNO3/c1-5-6-20-22(23(28)14(2)3)18-10-8-15(24(29)30-4)11-21(18)27(20)13-16-7-9-17(25)12-19(16)26/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate?
methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate has a molecular weight of 474.37 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-fluorophenyl)methyl]-3-(2-methylpropanoyl)-2-propylindole-6-carboxylate is sourced from PubChem (CID 22627223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).