(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal

C18H17NO2 — CID 89031515

IUPAC(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal
SMILESCOc1c(/C(=C/C=O)c2ccccc2)ccc2c1NCC2
InChIInChI=1S/C18H17NO2/c1-21-18-16(8-7-14-9-11-19-17(14)18)15(10-12-20)13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3/b15-10+
InChIKeyXBJICEUYUZVXQE-XNTDXEJSSA-N
MW279.34 g/mol
LogP3.29
Rot. Bonds4

About (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal

(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal (PubChem CID 89031515) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal
PubChem CID89031515
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal
SMILESCOc1c(/C(=C/C=O)c2ccccc2)ccc2c1NCC2
InChIInChI=1S/C18H17NO2/c1-21-18-16(8-7-14-9-11-19-17(14)18)15(10-12-20)13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3/b15-10+
InChIKeyXBJICEUYUZVXQE-XNTDXEJSSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal?
The IUPAC name of (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal (CID 89031515) is (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal.
What is the SMILES notation for (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal?
The canonical SMILES for (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal is COc1c(/C(=C/C=O)c2ccccc2)ccc2c1NCC2.
What is the InChIKey of (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal?
The InChIKey is XBJICEUYUZVXQE-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18-16(8-7-14-9-11-19-17(14)18)15(10-12-20)13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3/b15-10+.
What are the key properties of (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal?
(E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal has a molecular weight of 279.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-2,3-dihydro-1H-indol-6-yl)-3-phenylprop-2-enal is sourced from PubChem (CID 89031515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).