(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine

C21H19N3 — CID 142337439

IUPAC(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N3/c1-14(17-12-23-19-9-5-3-7-15(17)19)11-21(22-2)18-13-24-20-10-6-4-8-16(18)20/h3-13,23-24H,1-2H3/b14-11+,22-21+
InChIKeyHANUDFXPUYEZMD-LOINWKKQSA-N
MW313.40 g/mol
LogP5.17
Rot. Bonds3

About (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine

(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine (PubChem CID 142337439) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine
PubChem CID142337439
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine
SMILESC/N=C(\C=C(/C)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C21H19N3/c1-14(17-12-23-19-9-5-3-7-15(17)19)11-21(22-2)18-13-24-20-10-6-4-8-16(18)20/h3-13,23-24H,1-2H3/b14-11+,22-21+
InChIKeyHANUDFXPUYEZMD-LOINWKKQSA-N
XLogP5.17
TPSA43.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine with MolForge

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Related Compounds

(E)-3-(1H-indol-3-yl)but-2-en-1-amine
CID 75355351
(3E)-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 135474608
(2E,4E)-5-(1H-indol-3-yl)hexa-2,4-dienoic acid
CID 116822539
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
2-chloro-1-(1H-indol-3-yl)-N-prop-1-en-2-ylprop-2-en-1-imine
CID 137083857
N'-[(1E)-2-chloro-3-(1H-indol-3-yl)buta-1,3-dienyl]ethanimidamide
CID 134556390
methyl (Z)-4-(1H-indol-3-yl)-2-methyl-4-oxobut-2-enoate
CID 11977126
N-oxo-1H-indole-3-carboxamide
CID 88522766
(3E,5E)-6-(1H-indol-3-yl)-5-methylhepta-3,5-dien-2-one
CID 23427115
N-(propan-2-ylideneamino)-1H-indole-3-carboxamide
CID 3706712
(Z)-3-hydroxy-1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 101442248

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine?
The IUPAC name of (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine (CID 142337439) is (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine.
What is the SMILES notation for (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine?
The canonical SMILES for (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine is C/N=C(\C=C(/C)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine?
The InChIKey is HANUDFXPUYEZMD-LOINWKKQSA-N. The full InChI is InChI=1S/C21H19N3/c1-14(17-12-23-19-9-5-3-7-15(17)19)11-21(22-2)18-13-24-20-10-6-4-8-16(18)20/h3-13,23-24H,1-2H3/b14-11+,22-21+.
What are the key properties of (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine?
(E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine has a molecular weight of 313.40 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(1H-indol-3-yl)-N-methylbut-2-en-1-imine is sourced from PubChem (CID 142337439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).