ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene

C31H46N2 — CID 153392489

IUPACethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene
SMILESC=C(C)C(=C/C)/C=N/C.CC.CCCc1[nH]c2ccc(C)cc2c1CC.Cc1ccccc1
InChIInChI=1S/C14H19N.C8H13N.C7H8.C2H6/c1-4-6-13-11(5-2)12-9-10(3)7-8-14(12)15-13;1-5-8(6-9-4)7(2)3;1-7-5-3-2-4-6-7;1-2/h7-9,15H,4-6H2,1-3H3;5-6H,2H2,1,3-4H3;2-6H,1H3;1-2H3/b;8-5+,9-6+;;
InChIKeyYCEHESTZQWTZIO-NONISJSESA-N
MW446.72 g/mol
LogP9.22
Rot. Bonds5

About ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene

ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene (PubChem CID 153392489) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene.

Molecular Properties

Compound Nameethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene
PubChem CID153392489
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Nameethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene
SMILESC=C(C)C(=C/C)/C=N/C.CC.CCCc1[nH]c2ccc(C)cc2c1CC.Cc1ccccc1
InChIInChI=1S/C14H19N.C8H13N.C7H8.C2H6/c1-4-6-13-11(5-2)12-9-10(3)7-8-14(12)15-13;1-5-8(6-9-4)7(2)3;1-7-5-3-2-4-6-7;1-2/h7-9,15H,4-6H2,1-3H3;5-6H,2H2,1,3-4H3;2-6H,1H3;1-2H3/b;8-5+,9-6+;;
InChIKeyYCEHESTZQWTZIO-NONISJSESA-N
XLogP9.22
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-1H-indole
CID 155199348
3-ethyl-2-propyl-1H-indole
CID 65335384
3-ethyl-2-propyl-5-(trifluoromethyl)-1H-indole
CID 155108242
2-ethyl-3,5-dimethyl-1H-indole
CID 1209049
3-butyl-5-chloro-2-[(1S)-1-(4-methylphenyl)ethyl]-1H-indole;2-methylpent-1-ene;N-[(E)-pent-2-en-2-yl]propan-1-imine
CID 168972420
ethane;prop-1-ene;2,3,5-trimethyl-1H-indole
CID 143420454
4,5-diethyl-2-prop-1-en-2-yl-1H-indole
CID 166890019
3-(3,5-dimethyl-1H-indol-2-yl)propan-1-ol
CID 170857441
3,6-dimethyl-9H-carbazole
CID 144942624
bis(2-methylprop-1-ene);toluene
CID 158339604
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
benzene;ethane;3-(4-methylphenyl)-6-phenyl-9H-carbazole
CID 143905034

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene?
The IUPAC name of ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene (CID 153392489) is ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene.
What is the SMILES notation for ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene?
The canonical SMILES for ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene is C=C(C)C(=C/C)/C=N/C.CC.CCCc1[nH]c2ccc(C)cc2c1CC.Cc1ccccc1.
What is the InChIKey of ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene?
The InChIKey is YCEHESTZQWTZIO-NONISJSESA-N. The full InChI is InChI=1S/C14H19N.C8H13N.C7H8.C2H6/c1-4-6-13-11(5-2)12-9-10(3)7-8-14(12)15-13;1-5-8(6-9-4)7(2)3;1-7-5-3-2-4-6-7;1-2/h7-9,15H,4-6H2,1-3H3;5-6H,2H2,1,3-4H3;2-6H,1H3;1-2H3/b;8-5+,9-6+;;.
What are the key properties of ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene?
ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene has a molecular weight of 446.72 g/mol, XLogP of 9.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-5-methyl-2-propyl-1H-indole;(Z)-N-methyl-2-prop-1-en-2-ylbut-2-en-1-imine;toluene is sourced from PubChem (CID 153392489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).