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

C17H12ClF2NO4S — CID 18453678

IUPAC2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(C(F)F)c1
InChIInChI=1S/C17H12ClF2NO4S/c1-7-9(4-15(23)24)10-3-13(22)11(18)5-12(10)21(7)17(25)8-2-14(16(19)20)26-6-8/h2-3,5-6,16,22H,4H2,1H3,(H,23,24)
InChIKeyWJCRDVDNHKJOSB-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.62
Rot. Bonds4

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

2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453678) has the molecular formula C17H12ClF2NO4S and a molecular weight of 399.80 g/mol. Its IUPAC name is 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453678
Molecular FormulaC17H12ClF2NO4S
Molecular Weight399.80 g/mol
Exact Mass399.01
IUPAC Name2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(C(F)F)c1
InChIInChI=1S/C17H12ClF2NO4S/c1-7-9(4-15(23)24)10-3-13(22)11(18)5-12(10)21(7)17(25)8-2-14(16(19)20)26-6-8/h2-3,5-6,16,22H,4H2,1H3,(H,23,24)
InChIKeyWJCRDVDNHKJOSB-UHFFFAOYSA-N
XLogP4.62
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453678) is 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(C(F)F)c1.
What is the InChIKey of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is WJCRDVDNHKJOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO4S/c1-7-9(4-15(23)24)10-3-13(22)11(18)5-12(10)21(7)17(25)8-2-14(16(19)20)26-6-8/h2-3,5-6,16,22H,4H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 399.80 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[5-(difluoromethyl)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).