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

C33H38N4O5 — CID 45159753

IUPACmethyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3cccc(OC)c3)cnc2n1CCCc1ccccc1
InChIInChI=1S/C33H38N4O5/c1-22(17-24-11-7-13-27(18-24)40-2)35-26-19-28-29(36-32(38)25-14-16-42-21-25)30(33(39)41-3)37(31(28)34-20-26)15-8-12-23-9-5-4-6-10-23/h4-7,9-11,13,18-20,22,25,35H,8,12,14-17,21H2,1-3H3,(H,36,38)
InChIKeyMRDNSGUNUWRNBP-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.48
Rot. Bonds12

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

methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45159753) has the molecular formula C33H38N4O5 and a molecular weight of 570.69 g/mol. Its IUPAC name is methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45159753
Molecular FormulaC33H38N4O5
Molecular Weight570.69 g/mol
Exact Mass570.28
IUPAC Namemethyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3cccc(OC)c3)cnc2n1CCCc1ccccc1
InChIInChI=1S/C33H38N4O5/c1-22(17-24-11-7-13-27(18-24)40-2)35-26-19-28-29(36-32(38)25-14-16-42-21-25)30(33(39)41-3)37(31(28)34-20-26)15-8-12-23-9-5-4-6-10-23/h4-7,9-11,13,18-20,22,25,35H,8,12,14-17,21H2,1-3H3,(H,36,38)
InChIKeyMRDNSGUNUWRNBP-UHFFFAOYSA-N
XLogP5.48
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45159753) is methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)C2CCOC2)c2cc(NC(C)Cc3cccc(OC)c3)cnc2n1CCCc1ccccc1.
What is the InChIKey of methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is MRDNSGUNUWRNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O5/c1-22(17-24-11-7-13-27(18-24)40-2)35-26-19-28-29(36-32(38)25-14-16-42-21-25)30(33(39)41-3)37(31(28)34-20-26)15-8-12-23-9-5-4-6-10-23/h4-7,9-11,13,18-20,22,25,35H,8,12,14-17,21H2,1-3H3,(H,36,38).
What are the key properties of methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-methoxyphenyl)propan-2-ylamino]-3-(oxolane-3-carbonylamino)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45159753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).