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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Related Compounds

2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
CID 68810894
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
9-ethyl-3-[5-(3-isocyanophenyl)-4-methyl-2-pyridinyl]-2H-pyrido[2,3-b]indol-2-ide;iridium
CID 176849293
2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile
CID 155646657
2-(3-isocyanophenyl)-4-methyl-3-phenylpyridine
CID 168821568
5-methyl-2-[3-[3-(5-methyl-2-pyridinyl)phenyl]phenyl]pyridine
CID 171470506
1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
9-[3-[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(3-isocyanophenyl)-2-(trifluoromethyl)phenyl]-2,7-bis(6-phenyl-2-pyridinyl)carbazole;9-[3-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(3-isocyanophenyl)-2-(trifluoromethyl)phenyl]-3,6-bis(6-phenyl-2-pyridinyl)carbazole;9-[5-(3-isocyanophenyl)-3-[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2-(6-phenyl-3-pyridinyl)carbazole;9-[5-(3-isocyanophenyl)-3-[3-(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-(6-phenyl-3-pyridinyl)carbazole
CID 160746775
5-chloro-1-[(3-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 141136075
5-chloro-1-[(4-chlorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 141136099
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659

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).