(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C22H23NO5 — CID 134157817

IUPAC(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2c(C)[nH]c3ccc(OC)cc23)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-13-16(17-10-14(25-2)6-8-18(17)23-13)7-9-19(24)22-20(27-4)11-15(26-3)12-21(22)28-5/h6-12,23H,1-5H3/b9-7+
InChIKeyQPTWHJUCJZJPDI-VQHVLOKHSA-N
MW381.43 g/mol
LogP4.41
Rot. Bonds7

About (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 134157817) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID134157817
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2c(C)[nH]c3ccc(OC)cc23)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-13-16(17-10-14(25-2)6-8-18(17)23-13)7-9-19(24)22-20(27-4)11-15(26-3)12-21(22)28-5/h6-12,23H,1-5H3/b9-7+
InChIKeyQPTWHJUCJZJPDI-VQHVLOKHSA-N
XLogP4.41
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 134157817) is (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2c(C)[nH]c3ccc(OC)cc23)c(OC)c1.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QPTWHJUCJZJPDI-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-16(17-10-14(25-2)6-8-18(17)23-13)7-9-19(24)22-20(27-4)11-15(26-3)12-21(22)28-5/h6-12,23H,1-5H3/b9-7+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 134157817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).