5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine

C20H21N3 — CID 140813436

IUPAC5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1cccc(-c2cc3c(C)c(C)n(CC(C)C)c3cn2)c1
InChIInChI=1S/C20H21N3/c1-13(2)12-23-15(4)14(3)18-10-19(22-11-20(18)23)16-7-6-8-17(9-16)21-5/h6-11,13H,12H2,1-4H3
InChIKeyZQWSMSQZOZEZID-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.53
Rot. Bonds3

About 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine

5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine (PubChem CID 140813436) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
PubChem CID140813436
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
SMILES[C-]#[N+]c1cccc(-c2cc3c(C)c(C)n(CC(C)C)c3cn2)c1
InChIInChI=1S/C20H21N3/c1-13(2)12-23-15(4)14(3)18-10-19(22-11-20(18)23)16-7-6-8-17(9-16)21-5/h6-11,13H,12H2,1-4H3
InChIKeyZQWSMSQZOZEZID-UHFFFAOYSA-N
XLogP5.53
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine?
The IUPAC name of 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine (CID 140813436) is 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine?
The canonical SMILES for 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine is [C-]#[N+]c1cccc(-c2cc3c(C)c(C)n(CC(C)C)c3cn2)c1.
What is the InChIKey of 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine?
The InChIKey is ZQWSMSQZOZEZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-13(2)12-23-15(4)14(3)18-10-19(22-11-20(18)23)16-7-6-8-17(9-16)21-5/h6-11,13H,12H2,1-4H3.
What are the key properties of 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine?
5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine has a molecular weight of 303.41 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-isocyanophenyl)-2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 140813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).