(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C25H25NO3 — CID 90670531

IUPAC(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCCn1ccc2ccc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cc21
InChIInChI=1S/C25H25NO3/c1-5-26-15-13-18-8-6-17(16-21(18)26)7-10-22(27)19-9-11-23(28-4)20-12-14-25(2,3)29-24(19)20/h6-16H,5H2,1-4H3/b10-7+
InChIKeyJYPSWRWADWIVHQ-JXMROGBWSA-N
MW387.48 g/mol
LogP5.75
Rot. Bonds5

About (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 90670531) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID90670531
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCCn1ccc2ccc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cc21
InChIInChI=1S/C25H25NO3/c1-5-26-15-13-18-8-6-17(16-21(18)26)7-10-22(27)19-9-11-23(28-4)20-12-14-25(2,3)29-24(19)20/h6-16H,5H2,1-4H3/b10-7+
InChIKeyJYPSWRWADWIVHQ-JXMROGBWSA-N
XLogP5.75
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 ≤ 55.75
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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Related Compounds

(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670532
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
CID 90670529
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670519

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 90670531) is (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is CCn1ccc2ccc(/C=C/C(=O)c3ccc(OC)c4c3OC(C)(C)C=C4)cc21.
What is the InChIKey of (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is JYPSWRWADWIVHQ-JXMROGBWSA-N. The full InChI is InChI=1S/C25H25NO3/c1-5-26-15-13-18-8-6-17(16-21(18)26)7-10-22(27)19-9-11-23(28-4)20-12-14-25(2,3)29-24(19)20/h6-16H,5H2,1-4H3/b10-7+.
What are the key properties of (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 90670531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).