2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride

C28H30Cl2N4O5 — CID 66922159

IUPAC2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C28H28N4O5.2ClH/c1-18-7-6-8-19(2)26(18)37-28-24(27(35)31-13-11-29-12-14-31)25-22(32(28)20-9-4-3-5-10-20)15-21(16-30-25)36-17-23(33)34;;/h3-10,15-16,29H,11-14,17H2,1-2H3,(H,33,34);2*1H
InChIKeyNBSCLQRUVVEVGZ-UHFFFAOYSA-N
MW573.48 g/mol
LogP4.79
Rot. Bonds7

About 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride

2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride (PubChem CID 66922159) has the molecular formula C28H30Cl2N4O5 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
PubChem CID66922159
Molecular FormulaC28H30Cl2N4O5
Molecular Weight573.48 g/mol
Exact Mass572.16
IUPAC Name2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1.Cl.Cl
InChIInChI=1S/C28H28N4O5.2ClH/c1-18-7-6-8-19(2)26(18)37-28-24(27(35)31-13-11-29-12-14-31)25-22(32(28)20-9-4-3-5-10-20)15-21(16-30-25)36-17-23(33)34;;/h3-10,15-16,29H,11-14,17H2,1-2H3,(H,33,34);2*1H
InChIKeyNBSCLQRUVVEVGZ-UHFFFAOYSA-N
XLogP4.79
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride (CID 66922159) is 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride is Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(OCC(=O)O)cc2n1-c1ccccc1.Cl.Cl.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride?
The InChIKey is NBSCLQRUVVEVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5.2ClH/c1-18-7-6-8-19(2)26(18)37-28-24(27(35)31-13-11-29-12-14-31)25-22(32(28)20-9-4-3-5-10-20)15-21(16-30-25)36-17-23(33)34;;/h3-10,15-16,29H,11-14,17H2,1-2H3,(H,33,34);2*1H.
What are the key properties of 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride?
2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride has a molecular weight of 573.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)-1-phenyl-3-(piperazine-1-carbonyl)pyrrolo[3,2-b]pyridin-6-yl]oxyacetic acid;dihydrochloride is sourced from PubChem (CID 66922159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).