2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid

C22H14Cl2F3N3O4S — CID 59277203

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O4S/c23-14-9-15(24)11-17(10-14)35(33,34)30(12-20(31)32)16-3-4-19-13(8-16)5-7-29(19)21-18(22(25,26)27)2-1-6-28-21/h1-11H,12H2,(H,31,32)
InChIKeyUKBVKELEBGAKKD-UHFFFAOYSA-N
MW544.34 g/mol
LogP5.63
Rot. Bonds6

About 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid

2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid (PubChem CID 59277203) has the molecular formula C22H14Cl2F3N3O4S and a molecular weight of 544.34 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid
PubChem CID59277203
Molecular FormulaC22H14Cl2F3N3O4S
Molecular Weight544.34 g/mol
Exact Mass543.00
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid
SMILESO=C(O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O4S/c23-14-9-15(24)11-17(10-14)35(33,34)30(12-20(31)32)16-3-4-19-13(8-16)5-7-29(19)21-18(22(25,26)27)2-1-6-28-21/h1-11H,12H2,(H,31,32)
InChIKeyUKBVKELEBGAKKD-UHFFFAOYSA-N
XLogP5.63
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid (CID 59277203) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid is O=C(O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid?
The InChIKey is UKBVKELEBGAKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O4S/c23-14-9-15(24)11-17(10-14)35(33,34)30(12-20(31)32)16-3-4-19-13(8-16)5-7-29(19)21-18(22(25,26)27)2-1-6-28-21/h1-11H,12H2,(H,31,32).
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid has a molecular weight of 544.34 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid is sourced from PubChem (CID 59277203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).