methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C18H16N4O2 — CID 70866032

IUPACmethyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1
InChIInChI=1S/C18H16N4O2/c1-24-18(23)16-8-13-7-14(10-21-17(13)22-16)20-9-11-2-3-12-4-5-19-15(12)6-11/h2-8,10,19-20H,9H2,1H3,(H,21,22)
InChIKeyKAXCHEJKCNRZCL-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.44
Rot. Bonds4

About methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 70866032) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID70866032
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namemethyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1
InChIInChI=1S/C18H16N4O2/c1-24-18(23)16-8-13-7-14(10-21-17(13)22-16)20-9-11-2-3-12-4-5-19-15(12)6-11/h2-8,10,19-20H,9H2,1H3,(H,21,22)
InChIKeyKAXCHEJKCNRZCL-UHFFFAOYSA-N
XLogP3.44
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 70866032) is methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1.
What is the InChIKey of methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is KAXCHEJKCNRZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-24-18(23)16-8-13-7-14(10-21-17(13)22-16)20-9-11-2-3-12-4-5-19-15(12)6-11/h2-8,10,19-20H,9H2,1H3,(H,21,22).
What are the key properties of methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1H-indol-6-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 70866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).