1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid

C18H14ClF2NO3 — CID 89444549

IUPAC1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C18H14ClF2NO3/c19-12-4-5-16(25-10-17(20)21)11(8-12)9-22-7-6-13-14(18(23)24)2-1-3-15(13)22/h1-8,17H,9-10H2,(H,23,24)
InChIKeyJYAOYQWPFGUUHG-UHFFFAOYSA-N
MW365.76 g/mol
LogP4.69
Rot. Bonds6

About 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid

1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid (PubChem CID 89444549) has the molecular formula C18H14ClF2NO3 and a molecular weight of 365.76 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid
PubChem CID89444549
Molecular FormulaC18H14ClF2NO3
Molecular Weight365.76 g/mol
Exact Mass365.06
IUPAC Name1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCC(F)F
InChIInChI=1S/C18H14ClF2NO3/c19-12-4-5-16(25-10-17(20)21)11(8-12)9-22-7-6-13-14(18(23)24)2-1-3-15(13)22/h1-8,17H,9-10H2,(H,23,24)
InChIKeyJYAOYQWPFGUUHG-UHFFFAOYSA-N
XLogP4.69
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid (CID 89444549) is 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid is O=C(O)c1cccc2c1ccn2Cc1cc(Cl)ccc1OCC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid?
The InChIKey is JYAOYQWPFGUUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO3/c19-12-4-5-16(25-10-17(20)21)11(8-12)9-22-7-6-13-14(18(23)24)2-1-3-15(13)22/h1-8,17H,9-10H2,(H,23,24).
What are the key properties of 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid?
1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid has a molecular weight of 365.76 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]indole-4-carboxylic acid is sourced from PubChem (CID 89444549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).