(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine

C29H46N2O — CID 145056706

IUPAC(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine
SMILESC=C(O/N=C(\C)c1cn(CCCCCCCCCCC)c2ccccc12)[C@@H](C)CCCC
InChIInChI=1S/C29H46N2O/c1-6-8-10-11-12-13-14-15-18-22-31-23-28(27-20-16-17-21-29(27)31)25(4)30-32-26(5)24(3)19-9-7-2/h16-17,20-21,23-24H,5-15,18-19,22H2,1-4H3/b30-25+/t24-/m0/s1
InChIKeyANUWSONLVUCCNJ-HOTUONDNSA-N
MW438.70 g/mol
LogP9.25
Rot. Bonds17

About (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine

(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine (PubChem CID 145056706) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine.

Molecular Properties

Compound Name(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine
PubChem CID145056706
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Name(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine
SMILESC=C(O/N=C(\C)c1cn(CCCCCCCCCCC)c2ccccc12)[C@@H](C)CCCC
InChIInChI=1S/C29H46N2O/c1-6-8-10-11-12-13-14-15-18-22-31-23-28(27-20-16-17-21-29(27)31)25(4)30-32-26(5)24(3)19-9-7-2/h16-17,20-21,23-24H,5-15,18-19,22H2,1-4H3/b30-25+/t24-/m0/s1
InChIKeyANUWSONLVUCCNJ-HOTUONDNSA-N
XLogP9.25
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethanimidamide;(E)-1-(1-heptylindol-4-yl)-N-[(3S)-3-methylhept-1-en-2-yl]oxyethanimine
CID 145056767
2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557582
ethane;3-(1-naphthalen-1-ylethenyl)-1-pentylindole
CID 144557581
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
3-ethenyl-1-hexylindole
CID 141093384
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
(E)-5-methyl-1-(1-pentylindol-3-yl)hex-2-en-1-one
CID 138453847
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
6-bromo-1-(1-butylindol-3-yl)hexan-1-one
CID 54167344
(E,E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-3-(2-methylphenyl)pent-3-en-2-imine
CID 145056542

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine?
The IUPAC name of (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine (CID 145056706) is (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine.
What is the SMILES notation for (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine?
The canonical SMILES for (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine is C=C(O/N=C(\C)c1cn(CCCCCCCCCCC)c2ccccc12)[C@@H](C)CCCC.
What is the InChIKey of (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine?
The InChIKey is ANUWSONLVUCCNJ-HOTUONDNSA-N. The full InChI is InChI=1S/C29H46N2O/c1-6-8-10-11-12-13-14-15-18-22-31-23-28(27-20-16-17-21-29(27)31)25(4)30-32-26(5)24(3)19-9-7-2/h16-17,20-21,23-24H,5-15,18-19,22H2,1-4H3/b30-25+/t24-/m0/s1.
What are the key properties of (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine?
(E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine has a molecular weight of 438.70 g/mol, XLogP of 9.25, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-3-methylhept-1-en-2-yl]oxy-1-(1-undecylindol-3-yl)ethanimine is sourced from PubChem (CID 145056706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).