(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H23NO4 — CID 155591429

IUPAC(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(C)=C/c2c[nH]c3c(C)cccc23)cc(OC)c1OC
InChIInChI=1S/C22H23NO4/c1-13-7-6-8-17-16(12-23-20(13)17)9-14(2)21(24)15-10-18(25-3)22(27-5)19(11-15)26-4/h6-12,23H,1-5H3/b14-9+
InChIKeySWXKWFBHPKRTPB-NTEUORMPSA-N
MW365.43 g/mol
LogP4.79
Rot. Bonds6

About (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155591429) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155591429
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(C)=C/c2c[nH]c3c(C)cccc23)cc(OC)c1OC
InChIInChI=1S/C22H23NO4/c1-13-7-6-8-17-16(12-23-20(13)17)9-14(2)21(24)15-10-18(25-3)22(27-5)19(11-15)26-4/h6-12,23H,1-5H3/b14-9+
InChIKeySWXKWFBHPKRTPB-NTEUORMPSA-N
XLogP4.79
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(1H-pyrrol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 175985192
7-methyl-3-[(Z)-2-(2-methylphenyl)prop-1-enyl]-1H-indole
CID 145169073
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 124658230
N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-3,4-dimethoxybenzamide
CID 135679847
1-[3-[5-methyl-4-(3,4,5-trimethoxyanilino)pyrimidin-2-yl]phenyl]ethanone
CID 117092155
(E)-1-(4-amino-3-ethoxyphenyl)-2-methyl-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87978470
3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione
CID 102508983
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
(3-phenylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 53364048
methyl 2-methyl-6-[(3,4,5-trimethoxybenzoyl)amino]benzoate
CID 17416979
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155591429) is (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(C)=C/c2c[nH]c3c(C)cccc23)cc(OC)c1OC.
What is the InChIKey of (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is SWXKWFBHPKRTPB-NTEUORMPSA-N. The full InChI is InChI=1S/C22H23NO4/c1-13-7-6-8-17-16(12-23-20(13)17)9-14(2)21(24)15-10-18(25-3)22(27-5)19(11-15)26-4/h6-12,23H,1-5H3/b14-9+.
What are the key properties of (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 365.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(7-methyl-1H-indol-3-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155591429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).