2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride

C19H19Cl2N3O3S — CID 45260555

IUPAC2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C19H17N3O3S.2ClH/c23-17(24)10-22-9-14(13-5-1-2-6-16(13)22)18(25)15-11-26-19(21-15)12-4-3-7-20-8-12;;/h1-9,15,19,21H,10-11H2,(H,23,24);2*1H/t15-,19?;;/m0../s1
InChIKeyCATSVVUVMNIOGR-GJRACONZSA-N
MW440.35 g/mol
LogP3.55
Rot. Bonds5

About 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride

2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride (PubChem CID 45260555) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride
PubChem CID45260555
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride
SMILESCl.Cl.O=C(O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21
InChIInChI=1S/C19H17N3O3S.2ClH/c23-17(24)10-22-9-14(13-5-1-2-6-16(13)22)18(25)15-11-26-19(21-15)12-4-3-7-20-8-12;;/h1-9,15,19,21H,10-11H2,(H,23,24);2*1H/t15-,19?;;/m0../s1
InChIKeyCATSVVUVMNIOGR-GJRACONZSA-N
XLogP3.55
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride (CID 45260555) is 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)Cn1cc(C(=O)[C@@H]2CSC(c3cccnc3)N2)c2ccccc21.
What is the InChIKey of 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride?
The InChIKey is CATSVVUVMNIOGR-GJRACONZSA-N. The full InChI is InChI=1S/C19H17N3O3S.2ClH/c23-17(24)10-22-9-14(13-5-1-2-6-16(13)22)18(25)15-11-26-19(21-15)12-4-3-7-20-8-12;;/h1-9,15,19,21H,10-11H2,(H,23,24);2*1H/t15-,19?;;/m0../s1.
What are the key properties of 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride?
2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride has a molecular weight of 440.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4R)-2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl]indol-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 45260555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).