ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate

C31H37N3O3 — CID 162652445

IUPACethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccnc3[nH]c(-c4cc(CN(CC)CC)ccc4OC)cc23)cc1C(C)C
InChIInChI=1S/C31H37N3O3/c1-7-34(8-2)19-21-10-13-29(36-6)27(16-21)28-18-26-23(14-15-32-30(26)33-28)22-11-12-24(31(35)37-9-3)25(17-22)20(4)5/h10-18,20H,7-9,19H2,1-6H3,(H,32,33)
InChIKeyVWBXLDZOFXJECN-UHFFFAOYSA-N
MW499.66 g/mol
LogP7.05
Rot. Bonds10

About ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate

ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate (PubChem CID 162652445) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate
PubChem CID162652445
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Nameethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate
SMILESCCOC(=O)c1ccc(-c2ccnc3[nH]c(-c4cc(CN(CC)CC)ccc4OC)cc23)cc1C(C)C
InChIInChI=1S/C31H37N3O3/c1-7-34(8-2)19-21-10-13-29(36-6)27(16-21)28-18-26-23(14-15-32-30(26)33-28)22-11-12-24(31(35)37-9-3)25(17-22)20(4)5/h10-18,20H,7-9,19H2,1-6H3,(H,32,33)
InChIKeyVWBXLDZOFXJECN-UHFFFAOYSA-N
XLogP7.05
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate?
The IUPAC name of ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate (CID 162652445) is ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate.
What is the SMILES notation for ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate?
The canonical SMILES for ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate is CCOC(=O)c1ccc(-c2ccnc3[nH]c(-c4cc(CN(CC)CC)ccc4OC)cc23)cc1C(C)C.
What is the InChIKey of ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate?
The InChIKey is VWBXLDZOFXJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-7-34(8-2)19-21-10-13-29(36-6)27(16-21)28-18-26-23(14-15-32-30(26)33-28)22-11-12-24(31(35)37-9-3)25(17-22)20(4)5/h10-18,20H,7-9,19H2,1-6H3,(H,32,33).
What are the key properties of ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate?
ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate has a molecular weight of 499.66 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(diethylaminomethyl)-2-methoxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 162652445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).