acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole

C17H23NO — CID 143057697

IUPACacetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole
SMILESC#C.C/C=C(\C)OCC.Cc1cc2ccccc2[nH]1
InChIInChI=1S/C9H9N.C6H12O.C2H2/c1-7-6-8-4-2-3-5-9(8)10-7;1-4-6(3)7-5-2;1-2/h2-6,10H,1H3;4H,5H2,1-3H3;1-2H/b;6-4+;
InChIKeyGKYDHHMXSWAZAR-HWWUXOKASA-N
MW257.38 g/mol
LogP4.67
Rot. Bonds2

About acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole

acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole (PubChem CID 143057697) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole.

Molecular Properties

Compound Nameacetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole
PubChem CID143057697
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Nameacetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole
SMILESC#C.C/C=C(\C)OCC.Cc1cc2ccccc2[nH]1
InChIInChI=1S/C9H9N.C6H12O.C2H2/c1-7-6-8-4-2-3-5-9(8)10-7;1-4-6(3)7-5-2;1-2/h2-6,10H,1H3;4H,5H2,1-3H3;1-2H/b;6-4+;
InChIKeyGKYDHHMXSWAZAR-HWWUXOKASA-N
XLogP4.67
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1H-indole;hydrofluoride
CID 163912177
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CID 158804583
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CID 161360574
methane;2-methyl-1H-indole;1,2,3,5-tetramethylbenzene
CID 159710668
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethane;2-methyl-1H-indole;(E)-1-(2-methylphenyl)prop-1-ene-1-thiol;molecular hydrogen
CID 142259114
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
4-methoxy-2-methyl-1H-indole;2-methyl-1H-indole
CID 159600634
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
2,5-dimethyl-1H-indole;ethane;propane
CID 144992538
(2Z,4Z)-3-(1H-indol-2-yl)hexa-2,4-dien-2-amine
CID 167244091
ethyl N-[2-(1H-indol-2-yl)phenyl]carbamate
CID 134835195

Frequently Asked Questions

What is the IUPAC name of acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole?
The IUPAC name of acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole (CID 143057697) is acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole.
What is the SMILES notation for acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole?
The canonical SMILES for acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole is C#C.C/C=C(\C)OCC.Cc1cc2ccccc2[nH]1.
What is the InChIKey of acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole?
The InChIKey is GKYDHHMXSWAZAR-HWWUXOKASA-N. The full InChI is InChI=1S/C9H9N.C6H12O.C2H2/c1-7-6-8-4-2-3-5-9(8)10-7;1-4-6(3)7-5-2;1-2/h2-6,10H,1H3;4H,5H2,1-3H3;1-2H/b;6-4+;.
What are the key properties of acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole?
acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole has a molecular weight of 257.38 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(E)-2-ethoxybut-2-ene;2-methyl-1H-indole is sourced from PubChem (CID 143057697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).