methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C17H15N5O2 — CID 70866004

IUPACmethyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3ccc4nc[nH]c4c3)cnc2[nH]1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)15-6-11-5-12(8-19-16(11)22-15)18-7-10-2-3-13-14(4-10)21-9-20-13/h2-6,8-9,18H,7H2,1H3,(H,19,22)(H,20,21)
InChIKeyLPALEHGSOYDTQA-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.84
Rot. Bonds4

About methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866004) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866004
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Namemethyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3ccc4nc[nH]c4c3)cnc2[nH]1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)15-6-11-5-12(8-19-16(11)22-15)18-7-10-2-3-13-14(4-10)21-9-20-13/h2-6,8-9,18H,7H2,1H3,(H,19,22)(H,20,21)
InChIKeyLPALEHGSOYDTQA-UHFFFAOYSA-N
XLogP2.84
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866004) is methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3ccc4nc[nH]c4c3)cnc2[nH]1.
What is the InChIKey of methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LPALEHGSOYDTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-24-17(23)15-6-11-5-12(8-19-16(11)22-15)18-7-10-2-3-13-14(4-10)21-9-20-13/h2-6,8-9,18H,7H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3H-benzimidazol-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).