3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile

C23H21N3O — CID 122380227

IUPAC3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
SMILESCOc1ccc(-c2nc3c(c(C#N)cn3C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H21N3O/c1-23(2,3)26-14-16(13-24)20-18-7-5-6-8-19(18)21(25-22(20)26)15-9-11-17(27-4)12-10-15/h5-12,14H,1-4H3
InChIKeyKXVQKAXVLRFMHS-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.49
Rot. Bonds2

About 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile

3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile (PubChem CID 122380227) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
PubChem CID122380227
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile
SMILESCOc1ccc(-c2nc3c(c(C#N)cn3C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C23H21N3O/c1-23(2,3)26-14-16(13-24)20-18-7-5-6-8-19(18)21(25-22(20)26)15-9-11-17(27-4)12-10-15/h5-12,14H,1-4H3
InChIKeyKXVQKAXVLRFMHS-UHFFFAOYSA-N
XLogP5.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methoxyphenyl)-3-methylpyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 178031478
2-(4-methoxyphenyl)-9-methyl-4-pyrrolidin-1-ylpyrido[2,3-b]indole-3-carbonitrile
CID 23245548
2-[3-hydroxy-1-[4-(4-methoxyphenyl)phthalazin-1-yl]azetidin-3-yl]acetonitrile
CID 133497815
1-tert-butyl-3-isocyano-4-(4-methoxyphenyl)pyrrole-2-carbonitrile
CID 158935225
4,6-bis(4-methoxyphenyl)-2-phenylpyridine-3-carbonitrile
CID 12575125
1-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazino[1,2-a]benzimidazole
CID 51032413
6-(cyclopropylamino)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 118870020
3-formyl-2-(4-methoxyphenyl)-5-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060867
2-[[4-(4-methoxyphenyl)phthalazin-1-yl]amino]phenol
CID 135426072
4-[4-(4-methoxyphenyl)phthalazin-1-yl]morpholine
CID 6401297
1-[(4-methoxyphenyl)methyl]-4-phenylphthalazine
CID 66731672
N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
CID 122214708

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The IUPAC name of 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile (CID 122380227) is 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The canonical SMILES for 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile is COc1ccc(-c2nc3c(c(C#N)cn3C(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
The InChIKey is KXVQKAXVLRFMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-23(2,3)26-14-16(13-24)20-18-7-5-6-8-19(18)21(25-22(20)26)15-9-11-17(27-4)12-10-15/h5-12,14H,1-4H3.
What are the key properties of 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile?
3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile has a molecular weight of 355.44 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-methoxyphenyl)pyrrolo[2,3-c]isoquinoline-1-carbonitrile is sourced from PubChem (CID 122380227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).