methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C18H17N5O2 — CID 70866006

IUPACmethyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc4nc[nH]c4cc3C)cnc2[nH]1
InChIInChI=1S/C18H17N5O2/c1-10-3-14-15(22-9-21-14)6-12(10)7-19-13-4-11-5-16(18(24)25-2)23-17(11)20-8-13/h3-6,8-9,19H,7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXKESCVSLVRLBPT-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866006) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866006
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Namemethyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc4nc[nH]c4cc3C)cnc2[nH]1
InChIInChI=1S/C18H17N5O2/c1-10-3-14-15(22-9-21-14)6-12(10)7-19-13-4-11-5-16(18(24)25-2)23-17(11)20-8-13/h3-6,8-9,19H,7H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyXKESCVSLVRLBPT-UHFFFAOYSA-N
XLogP3.15
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866006) is methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc4nc[nH]c4cc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is XKESCVSLVRLBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-10-3-14-15(22-9-21-14)6-12(10)7-19-13-4-11-5-16(18(24)25-2)23-17(11)20-8-13/h3-6,8-9,19H,7H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 335.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-methyl-1H-benzimidazol-5-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).