1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile

C19H17N3O — CID 71530691

IUPAC1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
SMILESCc1ccc(N(C)Cn2cc(C=O)c3ccc(C#N)cc32)cc1
InChIInChI=1S/C19H17N3O/c1-14-3-6-17(7-4-14)21(2)13-22-11-16(12-23)18-8-5-15(10-20)9-19(18)22/h3-9,11-12H,13H2,1-2H3
InChIKeyLVFQZMPDWNSIAQ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.73
Rot. Bonds4

About 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile

1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile (PubChem CID 71530691) has the molecular formula C19H17N3O and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile.

Molecular Properties

Compound Name1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
PubChem CID71530691
Molecular FormulaC19H17N3O
Molecular Weight303.37 g/mol
Exact Mass303.14
IUPAC Name1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile
SMILESCc1ccc(N(C)Cn2cc(C=O)c3ccc(C#N)cc32)cc1
InChIInChI=1S/C19H17N3O/c1-14-3-6-17(7-4-14)21(2)13-22-11-16(12-23)18-8-5-15(10-20)9-19(18)22/h3-9,11-12H,13H2,1-2H3
InChIKeyLVFQZMPDWNSIAQ-UHFFFAOYSA-N
XLogP3.73
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-formylindole-5-carbonitrile
CID 53415945
4-[(3-formylindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484983
3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
CID 156780220
3-formyl-1-methylphosphanylindole-5-carbonitrile
CID 143239411
2-formyl-1,3-dimethylindole-6-carbonitrile
CID 105451422
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
3-formyl-1-methylindazole-6-carbonitrile
CID 86728966
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982219
2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
4-(4-chloro-2-formyl-N-methylanilino)benzonitrile
CID 114844270
3-(2-aminoethyl)-1-ethylindole-6-carbonitrile
CID 105466888

Frequently Asked Questions

What is the IUPAC name of 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile?
The IUPAC name of 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile (CID 71530691) is 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile.
What is the SMILES notation for 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile?
The canonical SMILES for 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile is Cc1ccc(N(C)Cn2cc(C=O)c3ccc(C#N)cc32)cc1.
What is the InChIKey of 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile?
The InChIKey is LVFQZMPDWNSIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O/c1-14-3-6-17(7-4-14)21(2)13-22-11-16(12-23)18-8-5-15(10-20)9-19(18)22/h3-9,11-12H,13H2,1-2H3.
What are the key properties of 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile?
1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(N,4-dimethylanilino)methyl]-3-formylindole-6-carbonitrile is sourced from PubChem (CID 71530691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).