methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C25H26N4O5 — CID 26139010

IUPACmethyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cc4ccccc4o3)cnc21
InChIInChI=1S/C25H26N4O5/c1-3-29-22(25(31)32-2)21(28-24(30)16-8-9-33-14-16)19-11-17(12-27-23(19)29)26-13-18-10-15-6-4-5-7-20(15)34-18/h4-7,10-12,16,26H,3,8-9,13-14H2,1-2H3,(H,28,30)/t16-/m1/s1
InChIKeyRPTZSGORDQMTED-MRXNPFEDSA-N
MW462.51 g/mol
LogP4.18
Rot. Bonds7

About methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26139010) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26139010
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Namemethyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)[C@@H]2CCOC2)c2cc(NCc3cc4ccccc4o3)cnc21
InChIInChI=1S/C25H26N4O5/c1-3-29-22(25(31)32-2)21(28-24(30)16-8-9-33-14-16)19-11-17(12-27-23(19)29)26-13-18-10-15-6-4-5-7-20(15)34-18/h4-7,10-12,16,26H,3,8-9,13-14H2,1-2H3,(H,28,30)/t16-/m1/s1
InChIKeyRPTZSGORDQMTED-MRXNPFEDSA-N
XLogP4.18
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26139010) is methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-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(NCc3cc4ccccc4o3)cnc21.
What is the InChIKey of methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is RPTZSGORDQMTED-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-3-29-22(25(31)32-2)21(28-24(30)16-8-9-33-14-16)19-11-17(12-27-23(19)29)26-13-18-10-15-6-4-5-7-20(15)34-18/h4-7,10-12,16,26H,3,8-9,13-14H2,1-2H3,(H,28,30)/t16-/m1/s1.
What are the key properties of methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-benzofuran-2-ylmethylamino)-1-ethyl-3-[[(3R)-oxolane-3-carbonyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26139010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).