(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one

C22H23NO2 — CID 21136092

IUPAC(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc2c(c1)c(C(C)C)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO2/c1-15(2)22-16(3)23(20-12-11-18(25-4)14-19(20)22)21(24)13-10-17-8-6-5-7-9-17/h5-15H,1-4H3/b13-10+
InChIKeyYOZUBTZKEIZGNH-JLHYYAGUSA-N
MW333.43 g/mol
LogP5.44
Rot. Bonds4

About (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 21136092) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
PubChem CID21136092
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
SMILESCOc1ccc2c(c1)c(C(C)C)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H23NO2/c1-15(2)22-16(3)23(20-12-11-18(25-4)14-19(20)22)21(24)13-10-17-8-6-5-7-9-17/h5-15H,1-4H3/b13-10+
InChIKeyYOZUBTZKEIZGNH-JLHYYAGUSA-N
XLogP5.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
CID 172685117
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
CID 87428484
1-[3-[2-[2-(cyclohexylmethyl)piperidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-3-phenylprop-2-en-1-one
CID 54554197
5-methoxy-1,2-dimethyl-3-propan-2-ylindole
CID 167327667
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-but-2-enedioic acid;N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]propan-2-amine
CID 6446318
(E)-1-(5-(125I)iodoindol-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 56680479
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
[3-methoxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenyl] dihydrogen phosphite
CID 167457273

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one (CID 21136092) is (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one is COc1ccc2c(c1)c(C(C)C)c(C)n2C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is YOZUBTZKEIZGNH-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15(2)22-16(3)23(20-12-11-18(25-4)14-19(20)22)21(24)13-10-17-8-6-5-7-9-17/h5-15H,1-4H3/b13-10+.
What are the key properties of (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 333.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 21136092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).