2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C26H25N3O2 — CID 11856294

IUPAC2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESC#Cc1cccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C26H25N3O2/c1-5-17-7-6-8-18(12-17)28-22-13-19(9-10-20(22)25(27)31)29-16(2)11-21-23(29)14-26(3,4)15-24(21)30/h1,6-13,28H,14-15H2,2-4H3,(H2,27,31)
InChIKeyGMLAOKWWFNNGIV-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.76
Rot. Bonds4

About 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 11856294) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID11856294
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESC#Cc1cccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1
InChIInChI=1S/C26H25N3O2/c1-5-17-7-6-8-18(12-17)28-22-13-19(9-10-20(22)25(27)31)29-16(2)11-21-23(29)14-26(3,4)15-24(21)30/h1,6-13,28H,14-15H2,2-4H3,(H2,27,31)
InChIKeyGMLAOKWWFNNGIV-UHFFFAOYSA-N
XLogP4.76
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952930
2-(pyridin-4-ylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952813
2-(3-hydroxy-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952809
4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzene-1,2-dicarboxamide
CID 66953002
2-benzamido-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66953025
2-methyl-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 11856028
2-(2-methoxypropylamino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 67270809
2-[2-(dimethylamino)ethylamino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952851
4-(2-methyl-4-oxo-6,7-dihydro-5H-indol-1-yl)-2-(3,4,5-trimethoxyanilino)benzamide
CID 66952445
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
CID 91523991
1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267549
2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952999

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 11856294) is 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is C#Cc1cccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)c1.
What is the InChIKey of 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is GMLAOKWWFNNGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-5-17-7-6-8-18(12-17)28-22-13-19(9-10-20(22)25(27)31)29-16(2)11-21-23(29)14-26(3,4)15-24(21)30/h1,6-13,28H,14-15H2,2-4H3,(H2,27,31).
What are the key properties of 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 411.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 11856294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).