methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate

C23H19NO2 — CID 44627936

IUPACmethyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12
InChIInChI=1S/C23H19NO2/c1-26-22(25)12-11-18-7-4-8-21-23(18)20(15-24-21)14-16-9-10-17-5-2-3-6-19(17)13-16/h2-13,15,24H,14H2,1H3/b12-11+
InChIKeyXACLEIPKLMRXEY-VAWYXSNFSA-N
MW341.41 g/mol
LogP5.10
Rot. Bonds4

About methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate

methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate (PubChem CID 44627936) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate
PubChem CID44627936
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Namemethyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12
InChIInChI=1S/C23H19NO2/c1-26-22(25)12-11-18-7-4-8-21-23(18)20(15-24-21)14-16-9-10-17-5-2-3-6-19(17)13-16/h2-13,15,24H,14H2,1H3/b12-11+
InChIKeyXACLEIPKLMRXEY-VAWYXSNFSA-N
XLogP5.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate (CID 44627936) is methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate is COC(=O)/C=C/c1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12.
What is the InChIKey of methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate?
The InChIKey is XACLEIPKLMRXEY-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H19NO2/c1-26-22(25)12-11-18-7-4-8-21-23(18)20(15-24-21)14-16-9-10-17-5-2-3-6-19(17)13-16/h2-13,15,24H,14H2,1H3/b12-11+.
What are the key properties of methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate?
methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate has a molecular weight of 341.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]prop-2-enoate is sourced from PubChem (CID 44627936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).