3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline

C23H19N3 — CID 157261886

IUPAC3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1
InChIInChI=1S/C23H19N3/c1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26/h3-13,15H,14,24H2,1H3
InChIKeyHCZHBJRMDWRCAR-UHFFFAOYSA-N
MW337.43 g/mol
LogP5.80
Rot. Bonds3

About 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline

3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline (PubChem CID 157261886) has the molecular formula C23H19N3 and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline
PubChem CID157261886
Molecular FormulaC23H19N3
Molecular Weight337.43 g/mol
Exact Mass337.16
IUPAC Name3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline
SMILES[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1
InChIInChI=1S/C23H19N3/c1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26/h3-13,15H,14,24H2,1H3
InChIKeyHCZHBJRMDWRCAR-UHFFFAOYSA-N
XLogP5.80
TPSA35.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline?
The IUPAC name of 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline (CID 157261886) is 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline.
What is the SMILES notation for 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline?
The canonical SMILES for 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline is [C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1)cn2Cc1ccc(C)cc1.
What is the InChIKey of 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline?
The InChIKey is HCZHBJRMDWRCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3/c1-16-6-8-17(9-7-16)14-26-15-22(18-4-3-5-19(24)12-18)21-13-20(25-2)10-11-23(21)26/h3-13,15H,14,24H2,1H3.
What are the key properties of 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline?
3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline has a molecular weight of 337.43 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-isocyano-1-[(4-methylphenyl)methyl]indol-3-yl]aniline is sourced from PubChem (CID 157261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).