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

C12H11F2NO3 — CID 122520699

IUPACethyl 4,7-difluoro-5-methoxyindole-1-carboxylate
SMILESCCOC(=O)n1ccc2c(F)c(OC)cc(F)c21
InChIInChI=1S/C12H11F2NO3/c1-3-18-12(16)15-5-4-7-10(14)9(17-2)6-8(13)11(7)15/h4-6H,3H2,1-2H3
InChIKeyIPHIQSGIDDIBAU-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.93
Rot. Bonds2

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

ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate (PubChem CID 122520699) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-difluoro-5-methoxyindole-1-carboxylate
PubChem CID122520699
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Nameethyl 4,7-difluoro-5-methoxyindole-1-carboxylate
SMILESCCOC(=O)n1ccc2c(F)c(OC)cc(F)c21
InChIInChI=1S/C12H11F2NO3/c1-3-18-12(16)15-5-4-7-10(14)9(17-2)6-8(13)11(7)15/h4-6H,3H2,1-2H3
InChIKeyIPHIQSGIDDIBAU-UHFFFAOYSA-N
XLogP2.93
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4,7-difluoro-5-methoxyindole-1-carboxylate
CID 134576019
propyl 5-ethoxy-4,7-difluoroindole-1-carboxylate
CID 122520634
propan-2-yl 4,7-difluoro-5-[(2-methylpropan-2-yl)oxy]indole-1-carboxylate
CID 134573273
ethyl 4-fluoroindole-1-carboxylate
CID 137467243
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249
ethyl 7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-1-carboxylate
CID 57282029
3-amino-1-(2,3,6-trifluoro-5-methoxyphenyl)propan-1-one
CID 117337381
ethane;ethyl 3-fluoro-4,5-dimethoxy-2-methylbenzoate
CID 178095802
1,2,4-trifluoro-3,5-dimethoxybenzene
CID 10535733
ethyl (Z)-4-bromo-3-(2,6-difluoro-3-methoxyphenoxy)but-2-enoate
CID 66895207
2-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)acetamide
CID 114839640
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The IUPAC name of ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate (CID 122520699) is ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate.
What is the SMILES notation for ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The canonical SMILES for ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate is CCOC(=O)n1ccc2c(F)c(OC)cc(F)c21.
What is the InChIKey of ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
The InChIKey is IPHIQSGIDDIBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-3-18-12(16)15-5-4-7-10(14)9(17-2)6-8(13)11(7)15/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate?
ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate has a molecular weight of 255.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-difluoro-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 122520699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).