methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H30N4O5 — CID 26133315

IUPACmethyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(OC)c(C)c3)cnc21
InChIInChI=1S/C25H30N4O5/c1-5-29-22(25(31)33-4)21(28-24(30)17-8-9-34-14-17)19-11-18(13-27-23(19)29)26-12-16-6-7-20(32-3)15(2)10-16/h6-7,10-11,13,17,26H,5,8-9,12,14H2,1-4H3,(H,28,30)/t17-/m1/s1
InChIKeyLLMVLZXYKXFOHK-QGZVFWFLSA-N
MW466.54 g/mol
LogP3.75
Rot. Bonds8

About methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133315) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26133315
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Namemethyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(OC)c(C)c3)cnc21
InChIInChI=1S/C25H30N4O5/c1-5-29-22(25(31)33-4)21(28-24(30)17-8-9-34-14-17)19-11-18(13-27-23(19)29)26-12-16-6-7-20(32-3)15(2)10-16/h6-7,10-11,13,17,26H,5,8-9,12,14H2,1-4H3,(H,28,30)/t17-/m1/s1
InChIKeyLLMVLZXYKXFOHK-QGZVFWFLSA-N
XLogP3.75
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133315) is methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3ccc(OC)c(C)c3)cnc21.
What is the InChIKey of methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LLMVLZXYKXFOHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-5-29-22(25(31)33-4)21(28-24(30)17-8-9-34-14-17)19-11-18(13-27-23(19)29)26-12-16-6-7-20(32-3)15(2)10-16/h6-7,10-11,13,17,26H,5,8-9,12,14H2,1-4H3,(H,28,30)/t17-/m1/s1.
What are the key properties of methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-5-[(4-methoxy-3-methylphenyl)methylamino]-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).