3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile

C21H17N3O — CID 168731162

IUPAC3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
SMILESCOc1ccc(C)c(-n2cc(C#N)c3c4ccccc4cnc32)c1C
InChIInChI=1S/C21H17N3O/c1-13-8-9-18(25-3)14(2)20(13)24-12-16(10-22)19-17-7-5-4-6-15(17)11-23-21(19)24/h4-9,11-12H,1-3H3
InChIKeyBPDUTIBGRBHKAT-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.68
Rot. Bonds2

About 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile

3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile (PubChem CID 168731162) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
PubChem CID168731162
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
SMILESCOc1ccc(C)c(-n2cc(C#N)c3c4ccccc4cnc32)c1C
InChIInChI=1S/C21H17N3O/c1-13-8-9-18(25-3)14(2)20(13)24-12-16(10-22)19-17-7-5-4-6-15(17)11-23-21(19)24/h4-9,11-12H,1-3H3
InChIKeyBPDUTIBGRBHKAT-UHFFFAOYSA-N
XLogP4.68
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The IUPAC name of 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile (CID 168731162) is 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The canonical SMILES for 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile is COc1ccc(C)c(-n2cc(C#N)c3c4ccccc4cnc32)c1C.
What is the InChIKey of 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The InChIKey is BPDUTIBGRBHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O/c1-13-8-9-18(25-3)14(2)20(13)24-12-16(10-22)19-17-7-5-4-6-15(17)11-23-21(19)24/h4-9,11-12H,1-3H3.
What are the key properties of 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile has a molecular weight of 327.39 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile is sourced from PubChem (CID 168731162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).