1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

C24H19N3O2 — CID 123459596

IUPAC1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILES[C-]#[N+]c1ccc2c(C(=O)C(Nc3cccc(OC)c3)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C24H19N3O2/c1-25-17-11-12-20-21(15-26-22(20)14-17)24(28)23(16-7-4-3-5-8-16)27-18-9-6-10-19(13-18)29-2/h3-15,23,26-27H,2H3
InChIKeyIMNTYQPYYMBSQZ-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.76
Rot. Bonds6

About 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone

1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (PubChem CID 123459596) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.

Molecular Properties

Compound Name1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
PubChem CID123459596
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
SMILES[C-]#[N+]c1ccc2c(C(=O)C(Nc3cccc(OC)c3)c3ccccc3)c[nH]c2c1
InChIInChI=1S/C24H19N3O2/c1-25-17-11-12-20-21(15-26-22(20)14-17)24(28)23(16-7-4-3-5-8-16)27-18-9-6-10-19(13-18)29-2/h3-15,23,26-27H,2H3
InChIKeyIMNTYQPYYMBSQZ-UHFFFAOYSA-N
XLogP5.76
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone
CID 86728829
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyridin-3-ylethanone
CID 71542830
1-(6-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(6-methoxy-3-pyridinyl)ethanone
CID 86728843
1-(5-methoxy-1H-indol-3-yl)-2-[(2-methoxy-4-pyridinyl)amino]-2-phenylethanone
CID 86728681
2-(furan-2-yl)-1-(1H-indol-3-yl)-2-(3-methoxyanilino)ethanone
CID 86728606
2-(3-methoxyanilino)-2-phenyl-1-(4-phenyl-1H-pyrrol-3-yl)ethanone
CID 86272430
2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
1-(6-fluoro-1H-indol-3-yl)-2-(3-methoxyanilino)-2-(5-methoxypyrazin-2-yl)ethanone
CID 86728982
1-(1H-indol-3-yl)-2-(3-methylsulfonylanilino)-2-phenylethanone
CID 86728635
1-(1H-indol-3-yl)-2-(3-methoxyanilino)-2-pyrazolo[1,5-a]pyridin-7-ylethanone
CID 86728634
(2S)-2-[3-(hydroxymethyl)anilino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 41146002
1-(1H-indol-3-yl)-2-[3-methoxy-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]anilino]-2-phenylethanone
CID 86728918

Frequently Asked Questions

What is the IUPAC name of 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The IUPAC name of 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone (CID 123459596) is 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone.
What is the SMILES notation for 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The canonical SMILES for 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is [C-]#[N+]c1ccc2c(C(=O)C(Nc3cccc(OC)c3)c3ccccc3)c[nH]c2c1.
What is the InChIKey of 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
The InChIKey is IMNTYQPYYMBSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-25-17-11-12-20-21(15-26-22(20)14-17)24(28)23(16-7-4-3-5-8-16)27-18-9-6-10-19(13-18)29-2/h3-15,23,26-27H,2H3.
What are the key properties of 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone?
1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone has a molecular weight of 381.44 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-isocyano-1H-indol-3-yl)-2-(3-methoxyanilino)-2-phenylethanone is sourced from PubChem (CID 123459596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).