methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate

C29H25NO2 — CID 141473406

IUPACmethyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(=C2/CCCc3ccccc32)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C29H25NO2/c1-32-28(31)16-11-20-9-12-22(13-10-20)29(24-14-15-27-23(19-24)17-18-30-27)26-8-4-6-21-5-2-3-7-25(21)26/h2-3,5,7,9-19,30H,4,6,8H2,1H3/b16-11+,29-26+
InChIKeyVFQXJBVNCBLPHX-UCQOKUEESA-N
MW419.52 g/mol
LogP6.65
Rot. Bonds4

About methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate (PubChem CID 141473406) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate
PubChem CID141473406
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namemethyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C(=C2/CCCc3ccccc32)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C29H25NO2/c1-32-28(31)16-11-20-9-12-22(13-10-20)29(24-14-15-27-23(19-24)17-18-30-27)26-8-4-6-21-5-2-3-7-25(21)26/h2-3,5,7,9-19,30H,4,6,8H2,1H3/b16-11+,29-26+
InChIKeyVFQXJBVNCBLPHX-UCQOKUEESA-N
XLogP6.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(7-chloro-1H-indol-5-yl)prop-2-enoate
CID 59831607
methyl (E)-3-[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]prop-2-enoate
CID 67145671
methyl 3-[4-(naphthalene-2-carbonylamino)phenyl]prop-2-enoate
CID 66958345
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197
methyl (E)-3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoate
CID 101391920
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
(E)-1-(2-hydroxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
CID 118909598

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate (CID 141473406) is methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C(=C2/CCCc3ccccc32)c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is VFQXJBVNCBLPHX-UCQOKUEESA-N. The full InChI is InChI=1S/C29H25NO2/c1-32-28(31)16-11-20-9-12-22(13-10-20)29(24-14-15-27-23(19-24)17-18-30-27)26-8-4-6-21-5-2-3-7-25(21)26/h2-3,5,7,9-19,30H,4,6,8H2,1H3/b16-11+,29-26+.
What are the key properties of methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 419.52 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-3,4-dihydro-2H-naphthalen-1-ylidene(1H-indol-5-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 141473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).