propyl 4,7-difluoro-5-methoxyindole-1-carboxylate

C13H13F2NO3 — CID 134576019

IUPACpropyl 4,7-difluoro-5-methoxyindole-1-carboxylate
SMILESCCCOC(=O)n1ccc2c(F)c(OC)cc(F)c21
InChIInChI=1S/C13H13F2NO3/c1-3-6-19-13(17)16-5-4-8-11(15)10(18-2)7-9(14)12(8)16/h4-5,7H,3,6H2,1-2H3
InChIKeySUAAPOJIKGMRCF-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.32
Rot. Bonds3

About propyl 4,7-difluoro-5-methoxyindole-1-carboxylate

propyl 4,7-difluoro-5-methoxyindole-1-carboxylate (PubChem CID 134576019) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is propyl 4,7-difluoro-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Namepropyl 4,7-difluoro-5-methoxyindole-1-carboxylate
PubChem CID134576019
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Namepropyl 4,7-difluoro-5-methoxyindole-1-carboxylate
SMILESCCCOC(=O)n1ccc2c(F)c(OC)cc(F)c21
InChIInChI=1S/C13H13F2NO3/c1-3-6-19-13(17)16-5-4-8-11(15)10(18-2)7-9(14)12(8)16/h4-5,7H,3,6H2,1-2H3
InChIKeySUAAPOJIKGMRCF-UHFFFAOYSA-N
XLogP3.32
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate
CID 122520699
propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate
CID 122520634
propyl 4,6-difluoro-5-[(2-methylpropan-2-yl)oxy]indole-1-carboxylate
CID 134573269
propan-2-yl 4,7-difluoro-5-[(2-methylpropan-2-yl)oxy]indole-1-carboxylate
CID 134573273
propyl 3-fluoro-5-methoxy-2-methylindole-1-carboxylate
CID 122520618
propyl 2-fluoro-6-methoxybenzoate
CID 65433073
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
propyl 5-fluoro-2-methoxybenzoate
CID 78846828
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
propyl 2-(2-fluoro-4-hydroxy-5-methoxyphenyl)acetate
CID 141376208
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
propyl 3,4,5-trifluorobenzoate
CID 63186256

Frequently Asked Questions

What is the IUPAC name of propyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The IUPAC name of propyl 4,7-difluoro-5-methoxyindole-1-carboxylate (CID 134576019) is propyl 4,7-difluoro-5-methoxyindole-1-carboxylate.
What is the SMILES notation for propyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The canonical SMILES for propyl 4,7-difluoro-5-methoxyindole-1-carboxylate is CCCOC(=O)n1ccc2c(F)c(OC)cc(F)c21.
What is the InChIKey of propyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The InChIKey is SUAAPOJIKGMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-3-6-19-13(17)16-5-4-8-11(15)10(18-2)7-9(14)12(8)16/h4-5,7H,3,6H2,1-2H3.
What are the key properties of propyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
propyl 4,7-difluoro-5-methoxyindole-1-carboxylate has a molecular weight of 269.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,7-difluoro-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 134576019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).