methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate

C17H13BrFNO2 — CID 172606750

IUPACmethyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Br)cc12
InChIInChI=1S/C17H13BrFNO2/c1-9-7-11(18)8-13-14(17(21)22-2)16(20-15(9)13)10-3-5-12(19)6-4-10/h3-8,20H,1-2H3
InChIKeyBLINYZQWFNBCAR-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.83
Rot. Bonds2

About methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate

methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate (PubChem CID 172606750) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
PubChem CID172606750
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Namemethyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Br)cc12
InChIInChI=1S/C17H13BrFNO2/c1-9-7-11(18)8-13-14(17(21)22-2)16(20-15(9)13)10-3-5-12(19)6-4-10/h3-8,20H,1-2H3
InChIKeyBLINYZQWFNBCAR-UHFFFAOYSA-N
XLogP4.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate (CID 172606750) is methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)[nH]c2c(C)cc(Br)cc12.
What is the InChIKey of methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate?
The InChIKey is BLINYZQWFNBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-9-7-11(18)8-13-14(17(21)22-2)16(20-15(9)13)10-3-5-12(19)6-4-10/h3-8,20H,1-2H3.
What are the key properties of methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate?
methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate has a molecular weight of 362.20 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(4-fluorophenyl)-7-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 172606750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).