2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

C17H14ClF2NO3S — CID 18453674

IUPAC2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(C(F)F)s1
InChIInChI=1S/C17H14ClF2NO3S/c1-8-10(5-16(23)24)11-4-14(22)12(18)6-13(11)21(8)7-9-2-3-15(25-9)17(19)20/h2-4,6,17,22H,5,7H2,1H3,(H,23,24)
InChIKeyZOGTZEKPJFBPML-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.98
Rot. Bonds5

About 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453674) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453674
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC Name2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(C(F)F)s1
InChIInChI=1S/C17H14ClF2NO3S/c1-8-10(5-16(23)24)11-4-14(22)12(18)6-13(11)21(8)7-9-2-3-15(25-9)17(19)20/h2-4,6,17,22H,5,7H2,1H3,(H,23,24)
InChIKeyZOGTZEKPJFBPML-UHFFFAOYSA-N
XLogP4.98
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453674) is 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(C(F)F)s1.
What is the InChIKey of 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is ZOGTZEKPJFBPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c1-8-10(5-16(23)24)11-4-14(22)12(18)6-13(11)21(8)7-9-2-3-15(25-9)17(19)20/h2-4,6,17,22H,5,7H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 385.82 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[[5-(difluoromethyl)thiophen-2-yl]methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).