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

C26H32N4O5 — CID 45162313

IUPACmethyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3ccccc3OC)cnc21
InChIInChI=1S/C26H32N4O5/c1-5-30-23(26(32)34-4)22(29-25(31)18-10-11-35-15-18)20-13-19(14-27-24(20)30)28-16(2)12-17-8-6-7-9-21(17)33-3/h6-9,13-14,16,18,28H,5,10-12,15H2,1-4H3,(H,29,31)
InChIKeyWZKVNEAFRJPKPR-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.87
Rot. Bonds9

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

methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45162313) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45162313
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Namemethyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3ccccc3OC)cnc21
InChIInChI=1S/C26H32N4O5/c1-5-30-23(26(32)34-4)22(29-25(31)18-10-11-35-15-18)20-13-19(14-27-24(20)30)28-16(2)12-17-8-6-7-9-21(17)33-3/h6-9,13-14,16,18,28H,5,10-12,15H2,1-4H3,(H,29,31)
InChIKeyWZKVNEAFRJPKPR-UHFFFAOYSA-N
XLogP3.87
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.87
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-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45162313) is methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3ccccc3OC)cnc21.
What is the InChIKey of methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WZKVNEAFRJPKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-5-30-23(26(32)34-4)22(29-25(31)18-10-11-35-15-18)20-13-19(14-27-24(20)30)28-16(2)12-17-8-6-7-9-21(17)33-3/h6-9,13-14,16,18,28H,5,10-12,15H2,1-4H3,(H,29,31).
What are the key properties of methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-5-[1-(2-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45162313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).