ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate

C24H31ClN2O3 — CID 153381700

IUPACethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate
SMILESCC.CCOC(=O)C(C)(C)Cc1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3.C2H6/c1-5-28-21(26)22(2,3)12-18-10-16-11-19(27-4)13-24-20(16)25(18)14-15-6-8-17(23)9-7-15;1-2/h6-11,13H,5,12,14H2,1-4H3;1-2H3
InChIKeyQGFFHNGFDBXPJI-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.90
Rot. Bonds7

About ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate

ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate (PubChem CID 153381700) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate
PubChem CID153381700
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC Nameethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate
SMILESCC.CCOC(=O)C(C)(C)Cc1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3.C2H6/c1-5-28-21(26)22(2,3)12-18-10-16-11-19(27-4)13-24-20(16)25(18)14-15-6-8-17(23)9-7-15;1-2/h6-11,13H,5,12,14H2,1-4H3;1-2H3
InChIKeyQGFFHNGFDBXPJI-UHFFFAOYSA-N
XLogP5.90
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate (CID 153381700) is ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate is CC.CCOC(=O)C(C)(C)Cc1cc2cc(OC)cnc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate?
The InChIKey is QGFFHNGFDBXPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3.C2H6/c1-5-28-21(26)22(2,3)12-18-10-16-11-19(27-4)13-24-20(16)25(18)14-15-6-8-17(23)9-7-15;1-2/h6-11,13H,5,12,14H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate?
ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate has a molecular weight of 430.98 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[1-[(4-chlorophenyl)methyl]-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 153381700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).