(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one

C25H25NO3 — CID 90670543

IUPAC(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C25H25NO3/c1-5-28-23-11-8-19(24-20(23)12-14-25(2,3)29-24)22(27)10-7-17-6-9-21-18(16-17)13-15-26(21)4/h6-16H,5H2,1-4H3/b10-7+
InChIKeyRILRTEZACMHHNN-JXMROGBWSA-N
MW387.48 g/mol
LogP5.66
Rot. Bonds5

About (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one

(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670543) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670543
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C25H25NO3/c1-5-28-23-11-8-19(24-20(23)12-14-25(2,3)29-24)22(27)10-7-17-6-9-21-18(16-17)13-15-26(21)4/h6-16H,5H2,1-4H3/b10-7+
InChIKeyRILRTEZACMHHNN-JXMROGBWSA-N
XLogP5.66
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670543) is (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is RILRTEZACMHHNN-JXMROGBWSA-N. The full InChI is InChI=1S/C25H25NO3/c1-5-28-23-11-8-19(24-20(23)12-14-25(2,3)29-24)22(27)10-7-17-6-9-21-18(16-17)13-15-26(21)4/h6-16H,5H2,1-4H3/b10-7+.
What are the key properties of (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).