methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C29H32N4O5 — CID 26135170

IUPACmethyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C29H32N4O5/c1-36-16-15-33-27(29(35)38-3)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(37-2)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34)
InChIKeyDQOOHBYDMTXWNT-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.66
Rot. Bonds12

About methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26135170) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26135170
Molecular FormulaC29H32N4O5
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Namemethyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC)cc3)cnc21
InChIInChI=1S/C29H32N4O5/c1-36-16-15-33-27(29(35)38-3)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(37-2)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34)
InChIKeyDQOOHBYDMTXWNT-UHFFFAOYSA-N
XLogP4.66
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26135170) is methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCCn1c(C(=O)OC)c(NC(=O)CCc2ccccc2)c2cc(NCc3ccc(OC)cc3)cnc21.
What is the InChIKey of methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DQOOHBYDMTXWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-36-16-15-33-27(29(35)38-3)26(32-25(34)14-11-20-7-5-4-6-8-20)24-17-22(19-31-28(24)33)30-18-21-9-12-23(37-2)13-10-21/h4-10,12-13,17,19,30H,11,14-16,18H2,1-3H3,(H,32,34).
What are the key properties of methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methoxyethyl)-5-[(4-methoxyphenyl)methylamino]-3-(3-phenylpropanoylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26135170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).