methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C24H28N4O4 — CID 45164009

IUPACmethyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC(C)C)cnc2n1CC1CCCO1
InChIInChI=1S/C24H28N4O4/c1-15(2)26-17-12-19-20(27-23(29)16-8-5-4-6-9-16)21(24(30)31-3)28(22(19)25-13-17)14-18-10-7-11-32-18/h4-6,8-9,12-13,15,18,26H,7,10-11,14H2,1-3H3,(H,27,29)
InChIKeyXMSAEHPNXIPBSL-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.07
Rot. Bonds7

About methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164009) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45164009
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Namemethyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC(C)C)cnc2n1CC1CCCO1
InChIInChI=1S/C24H28N4O4/c1-15(2)26-17-12-19-20(27-23(29)16-8-5-4-6-9-16)21(24(30)31-3)28(22(19)25-13-17)14-18-10-7-11-32-18/h4-6,8-9,12-13,15,18,26H,7,10-11,14H2,1-3H3,(H,27,29)
InChIKeyXMSAEHPNXIPBSL-UHFFFAOYSA-N
XLogP4.07
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164009) is methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC(C)C)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XMSAEHPNXIPBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-15(2)26-17-12-19-20(27-23(29)16-8-5-4-6-9-16)21(24(30)31-3)28(22(19)25-13-17)14-18-10-7-11-32-18/h4-6,8-9,12-13,15,18,26H,7,10-11,14H2,1-3H3,(H,27,29).
What are the key properties of methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).