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

C24H23NO3 — CID 90670528

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C24H23NO3/c1-24(2)13-11-19-22(27-4)10-7-18(23(19)28-24)21(26)9-6-16-5-8-20-17(15-16)12-14-25(20)3/h5-15H,1-4H3/b9-6+
InChIKeyVQFZBJDNIVNIEU-RMKNXTFCSA-N
MW373.45 g/mol
LogP5.27
Rot. Bonds4

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

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670528) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670528
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C24H23NO3/c1-24(2)13-11-19-22(27-4)10-7-18(23(19)28-24)21(26)9-6-16-5-8-20-17(15-16)12-14-25(20)3/h5-15H,1-4H3/b9-6+
InChIKeyVQFZBJDNIVNIEU-RMKNXTFCSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.27
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-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670528) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is VQFZBJDNIVNIEU-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(2)13-11-19-22(27-4)10-7-18(23(19)28-24)21(26)9-6-16-5-8-20-17(15-16)12-14-25(20)3/h5-15H,1-4H3/b9-6+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 373.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).