methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C24H30N4O4 — CID 26137108

IUPACmethyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C
InChIInChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29)
InChIKeyVMOWFMQEWHBSQZ-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.07
Rot. Bonds7

About methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26137108) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26137108
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Namemethyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C
InChIInChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29)
InChIKeyVMOWFMQEWHBSQZ-UHFFFAOYSA-N
XLogP5.07
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26137108) is methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NC3CCCCC3)cnc2n1CC(C)C.
What is the InChIKey of methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is VMOWFMQEWHBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-15(2)13-28-21(24(30)31-3)20(27-23(29)16-9-10-32-14-16)19-11-18(12-25-22(19)28)26-17-7-5-4-6-8-17/h9-12,14-15,17,26H,4-8,13H2,1-3H3,(H,27,29).
What are the key properties of methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylamino)-3-(furan-3-carbonylamino)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26137108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).