methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate

C17H13ClFNO2 — CID 90133388

IUPACmethyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cn(-c3ccc(F)cc3C)c2c1
InChIInChI=1S/C17H13ClFNO2/c1-10-7-12(19)4-6-15(10)20-9-14(18)13-5-3-11(8-16(13)20)17(21)22-2/h3-9H,1-2H3
InChIKeyKYDGCGUTNXCFSC-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.52
Rot. Bonds2

About methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate

methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate (PubChem CID 90133388) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate
PubChem CID90133388
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Namemethyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(Cl)cn(-c3ccc(F)cc3C)c2c1
InChIInChI=1S/C17H13ClFNO2/c1-10-7-12(19)4-6-15(10)20-9-14(18)13-5-3-11(8-16(13)20)17(21)22-2/h3-9H,1-2H3
InChIKeyKYDGCGUTNXCFSC-UHFFFAOYSA-N
XLogP4.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate?
The IUPAC name of methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate (CID 90133388) is methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate is COC(=O)c1ccc2c(Cl)cn(-c3ccc(F)cc3C)c2c1.
What is the InChIKey of methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate?
The InChIKey is KYDGCGUTNXCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-10-7-12(19)4-6-15(10)20-9-14(18)13-5-3-11(8-16(13)20)17(21)22-2/h3-9H,1-2H3.
What are the key properties of methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate?
methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate has a molecular weight of 317.75 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(4-fluoro-2-methylphenyl)indole-6-carboxylate is sourced from PubChem (CID 90133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).