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UMSMSUIZFSBDNO-UHFFFAOYSA-N

C16H11BrFNO2 — CID 67200683

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 6-bromo-1-(4-fluorophenyl)indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO2/c1-21-16(20)14-8-10(17)9-15-13(14)6-7-19(15)12-4-2-11(18)3-5-12/h2-9H,1H3
InChIKeyUMSMSUIZFSBDNO-UHFFFAOYSA-N
MW348.17 g/mol
LogP4.32
Rot. Bonds2

About UMSMSUIZFSBDNO-UHFFFAOYSA-N

UMSMSUIZFSBDNO-UHFFFAOYSA-N (PubChem CID 67200683) has the molecular formula C16H11BrFNO2 and a molecular weight of 348.17 g/mol. Its IUPAC name is methyl 6-bromo-1-(4-fluorophenyl)indole-4-carboxylate.

Molecular Properties

Compound NameUMSMSUIZFSBDNO-UHFFFAOYSA-N
PubChem CID67200683
Molecular FormulaC16H11BrFNO2
Molecular Weight348.17 g/mol
Exact Mass347.00
IUPAC Namemethyl 6-bromo-1-(4-fluorophenyl)indole-4-carboxylate
SMILESCOC(=O)c1cc(Br)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO2/c1-21-16(20)14-8-10(17)9-15-13(14)6-7-19(15)12-4-2-11(18)3-5-12/h2-9H,1H3
InChIKeyUMSMSUIZFSBDNO-UHFFFAOYSA-N
XLogP4.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of UMSMSUIZFSBDNO-UHFFFAOYSA-N?
The IUPAC name of UMSMSUIZFSBDNO-UHFFFAOYSA-N (CID 67200683) is methyl 6-bromo-1-(4-fluorophenyl)indole-4-carboxylate.
What is the SMILES notation for UMSMSUIZFSBDNO-UHFFFAOYSA-N?
The canonical SMILES for UMSMSUIZFSBDNO-UHFFFAOYSA-N is COC(=O)c1cc(Br)cc2c1ccn2-c1ccc(F)cc1.
What is the InChIKey of UMSMSUIZFSBDNO-UHFFFAOYSA-N?
The InChIKey is UMSMSUIZFSBDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO2/c1-21-16(20)14-8-10(17)9-15-13(14)6-7-19(15)12-4-2-11(18)3-5-12/h2-9H,1H3.
What are the key properties of UMSMSUIZFSBDNO-UHFFFAOYSA-N?
UMSMSUIZFSBDNO-UHFFFAOYSA-N has a molecular weight of 348.17 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for UMSMSUIZFSBDNO-UHFFFAOYSA-N is sourced from PubChem (CID 67200683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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