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

C22H15Cl3F3N3O4S — CID 87507782

IUPAC2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O4S.ClH/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);1H
InChIKeyDRKLSCNEODERPH-UHFFFAOYSA-N
MW580.80 g/mol
LogP6.05
Rot. Bonds6

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

2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride (PubChem CID 87507782) has the molecular formula C22H15Cl3F3N3O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride
PubChem CID87507782
Molecular FormulaC22H15Cl3F3N3O4S
Molecular Weight580.80 g/mol
Exact Mass578.98
IUPAC Name2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CN(c1ccc2c(ccn2-c2ncccc2C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H14Cl2F3N3O4S.ClH/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);1H
InChIKeyDRKLSCNEODERPH-UHFFFAOYSA-N
XLogP6.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 56.05
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;hydrochloride?
The IUPAC name of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride (CID 87507782) is 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DRKLSCNEODERPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O4S.ClH/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);1H.
What are the key properties of 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride?
2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)-2-pyridinyl]indol-5-yl]amino]acetic acid;hydrochloride has a molecular weight of 580.80 g/mol, XLogP of 6.05, 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;hydrochloride is sourced from PubChem (CID 87507782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).