ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate

C18H15F2NO2 — CID 143638283

IUPACethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H15F2NO2/c1-2-23-18(22)17-9-13-5-3-4-6-16(13)21(17)11-12-7-14(19)10-15(20)8-12/h3-10H,2,11H2,1H3
InChIKeyDVXYMRQPWMZUHQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP4.14
Rot. Bonds4

About ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate

ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate (PubChem CID 143638283) has the molecular formula C18H15F2NO2 and a molecular weight of 315.32 g/mol. Its IUPAC name is ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
PubChem CID143638283
Molecular FormulaC18H15F2NO2
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Nameethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2ccccc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C18H15F2NO2/c1-2-23-18(22)17-9-13-5-3-4-6-16(13)21(17)11-12-7-14(19)10-15(20)8-12/h3-10H,2,11H2,1H3
InChIKeyDVXYMRQPWMZUHQ-UHFFFAOYSA-N
XLogP4.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]methyl]indole-2-carboxylate
CID 70241933
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
ethyl 1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]indole-2-carboxylate
CID 18362058
ethyl 5-fluoro-1-[(3-methyl-2-pyridinyl)methyl]indole-2-carboxylate
CID 15979106
ethyl 1-prop-2-enylindole-2-carboxylate
CID 10398929
ethyl 5-fluoro-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 15978861
ethyl 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]indole-2-carboxylate
CID 58307058
ethyl 1-(difluoromethyl)indole-2-carboxylate
CID 56618852
ethyl 1-(2,4-difluorophenyl)indole-2-carboxylate
CID 19820205
ethyl 5-fluoro-1-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]indole-2-carboxylate
CID 68714563
ethyl 1-[2-(3-methoxyphenyl)ethyl]indole-2-carboxylate
CID 68856722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate (CID 143638283) is ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2ccccc2n1Cc1cc(F)cc(F)c1.
What is the InChIKey of ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate?
The InChIKey is DVXYMRQPWMZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO2/c1-2-23-18(22)17-9-13-5-3-4-6-16(13)21(17)11-12-7-14(19)10-15(20)8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate?
ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,5-difluorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 143638283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).