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

C17H12ClF2NO5S — CID 18453662

IUPAC2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)F)c1
InChIInChI=1S/C17H12ClF2NO5S/c1-7-9(4-14(23)24)10-3-13(22)11(18)5-12(10)21(7)16(25)8-2-15(27-6-8)26-17(19)20/h2-3,5-6,17,22H,4H2,1H3,(H,23,24)
InChIKeyHORFGPRBTFWRSU-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.29
Rot. Bonds5

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

2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453662) has the molecular formula C17H12ClF2NO5S and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453662
Molecular FormulaC17H12ClF2NO5S
Molecular Weight415.80 g/mol
Exact Mass415.01
IUPAC Name2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)F)c1
InChIInChI=1S/C17H12ClF2NO5S/c1-7-9(4-14(23)24)10-3-13(22)11(18)5-12(10)21(7)16(25)8-2-15(27-6-8)26-17(19)20/h2-3,5-6,17,22H,4H2,1H3,(H,23,24)
InChIKeyHORFGPRBTFWRSU-UHFFFAOYSA-N
XLogP4.29
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CF3-Indomethacin
CID 71655553
4-{2-[1-(4-Chloro-benzoyl)-5-methoxy-2-methyl-1H-indol-3-ylmethyl]-thiazol-4-yl}-benzoic acid
CID 44275745
2-{6-Chloro-1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}acetic acid
CID 11856984
6-[(6-Chloro-5-methoxy-2-thiophen-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 69670943
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-(2-thienylcarbonyl)-
CID 11151624
4-[5-Methoxy-2-methyl-1-(thiophene-2-carbonyl)indol-3-yl]butanoic acid
CID 44388397
2-[1-(4-chlorobenzoyl)-5-methoxy-2-[(E)-3,3,3-trifluoroprop-1-enyl]indol-3-yl]acetic acid
CID 102233490
Ethyl 3-[5-methoxy-2-methyl-1-(thiophene-2-carbonyl)indol-3-yl]propanoate
CID 11417402
2-[[1-(4-Chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 44275936
5,5-difluoro-5-(phenylsulfonyl)pentyl 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 163297757
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic Acid
CID 11224105
2-[6-Chloro-5-methoxy-2-methyl-1-[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophene-2-carbonyl]indol-3-yl]acetic acid
CID 11497191

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453662) is 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1C(=O)c1csc(OC(F)F)c1.
What is the InChIKey of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is HORFGPRBTFWRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2NO5S/c1-7-9(4-14(23)24)10-3-13(22)11(18)5-12(10)21(7)16(25)8-2-15(27-6-8)26-17(19)20/h2-3,5-6,17,22H,4H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 415.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[5-(difluoromethoxy)thiophene-3-carbonyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).