methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C25H30N4O4 — CID 45159299

IUPACmethyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NCC(C)c3ccccc3)cnc21
InChIInChI=1S/C25H30N4O4/c1-4-29-22(25(31)32-3)21(28-24(30)18-10-11-33-15-18)20-12-19(14-27-23(20)29)26-13-16(2)17-8-6-5-7-9-17/h5-9,12,14,16,18,26H,4,10-11,13,15H2,1-3H3,(H,28,30)
InChIKeyPTRSJMQTFRMUEI-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.03
Rot. Bonds8

About methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159299) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159299
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Namemethyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NCC(C)c3ccccc3)cnc21
InChIInChI=1S/C25H30N4O4/c1-4-29-22(25(31)32-3)21(28-24(30)18-10-11-33-15-18)20-12-19(14-27-23(20)29)26-13-16(2)17-8-6-5-7-9-17/h5-9,12,14,16,18,26H,4,10-11,13,15H2,1-3H3,(H,28,30)
InChIKeyPTRSJMQTFRMUEI-UHFFFAOYSA-N
XLogP4.03
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159299) is methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NCC(C)c3ccccc3)cnc21.
What is the InChIKey of methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PTRSJMQTFRMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-4-29-22(25(31)32-3)21(28-24(30)18-10-11-33-15-18)20-12-19(14-27-23(20)29)26-13-16(2)17-8-6-5-7-9-17/h5-9,12,14,16,18,26H,4,10-11,13,15H2,1-3H3,(H,28,30).
What are the key properties of methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3-(oxolane-3-carbonylamino)-5-(2-phenylpropylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).