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

C27H29NO3 — CID 90670546

IUPAC(E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H29NO3/c1-5-6-17-30-25-12-9-21(26-22(25)13-15-27(2,3)31-26)24(29)11-8-19-7-10-23-20(18-19)14-16-28(23)4/h7-16,18H,5-6,17H2,1-4H3/b11-8+
InChIKeyJACRHXNQTAACJP-DHZHZOJOSA-N
MW415.53 g/mol
LogP6.44
Rot. Bonds7

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

(E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 90670546) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID90670546
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C27H29NO3/c1-5-6-17-30-25-12-9-21(26-22(25)13-15-27(2,3)31-26)24(29)11-8-19-7-10-23-20(18-19)14-16-28(23)4/h7-16,18H,5-6,17H2,1-4H3/b11-8+
InChIKeyJACRHXNQTAACJP-DHZHZOJOSA-N
XLogP6.44
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 90670546) is (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is CCCCOc1ccc(C(=O)/C=C/c2ccc3c(ccn3C)c2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is JACRHXNQTAACJP-DHZHZOJOSA-N. The full InChI is InChI=1S/C27H29NO3/c1-5-6-17-30-25-12-9-21(26-22(25)13-15-27(2,3)31-26)24(29)11-8-19-7-10-23-20(18-19)14-16-28(23)4/h7-16,18H,5-6,17H2,1-4H3/b11-8+.
What are the key properties of (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 415.53 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-butoxy-2,2-dimethylchromen-8-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 90670546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).