methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H30N4O5 — CID 45163724

IUPACmethyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCOCC3)cnc2n1CC1CCCO1
InChIInChI=1S/C26H30N4O5/c1-33-26(32)23-22(29-25(31)17-6-3-2-4-7-17)21-14-19(28-18-9-12-34-13-10-18)15-27-24(21)30(23)16-20-8-5-11-35-20/h2-4,6-7,14-15,18,20,28H,5,8-13,16H2,1H3,(H,29,31)
InChIKeyWFIMTOBTWBYFFB-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.85
Rot. Bonds7

About methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45163724) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45163724
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Namemethyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCOCC3)cnc2n1CC1CCCO1
InChIInChI=1S/C26H30N4O5/c1-33-26(32)23-22(29-25(31)17-6-3-2-4-7-17)21-14-19(28-18-9-12-34-13-10-18)15-27-24(21)30(23)16-20-8-5-11-35-20/h2-4,6-7,14-15,18,20,28H,5,8-13,16H2,1H3,(H,29,31)
InChIKeyWFIMTOBTWBYFFB-UHFFFAOYSA-N
XLogP3.85
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45163724) is methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NC3CCOCC3)cnc2n1CC1CCCO1.
What is the InChIKey of methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WFIMTOBTWBYFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-33-26(32)23-22(29-25(31)17-6-3-2-4-7-17)21-14-19(28-18-9-12-34-13-10-18)15-27-24(21)30(23)16-20-8-5-11-35-20/h2-4,6-7,14-15,18,20,28H,5,8-13,16H2,1H3,(H,29,31).
What are the key properties of methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45163724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).