(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one

C21H18N2O3 — CID 155387918

IUPAC(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
SMILESCOn1cc(/C=C/C(=O)c2cn(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C21H18N2O3/c1-25-22-13-15(16-7-3-5-9-19(16)22)11-12-21(24)18-14-23(26-2)20-10-6-4-8-17(18)20/h3-14H,1-2H3/b12-11+
InChIKeyQPJWVQRBSVQIKC-VAWYXSNFSA-N
MW346.39 g/mol
LogP3.61
Rot. Bonds5

About (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one

(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one (PubChem CID 155387918) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
PubChem CID155387918
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one
SMILESCOn1cc(/C=C/C(=O)c2cn(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C21H18N2O3/c1-25-22-13-15(16-7-3-5-9-19(16)22)11-12-21(24)18-14-23(26-2)20-10-6-4-8-17(18)20/h3-14H,1-2H3/b12-11+
InChIKeyQPJWVQRBSVQIKC-VAWYXSNFSA-N
XLogP3.61
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1-methoxyindol-3-yl)-2-oxoacetate
CID 11128197
(E)-3-(2,4-dimethoxyphenyl)-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 56675195
(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
CID 159665167
CID 159665167
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(E)-3-[1-(ethoxymethyl)indol-3-yl]-1-pyren-1-ylprop-2-en-1-one
CID 10693889
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one (CID 155387918) is (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one is COn1cc(/C=C/C(=O)c2cn(OC)c3ccccc23)c2ccccc21.
What is the InChIKey of (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one?
The InChIKey is QPJWVQRBSVQIKC-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-22-13-15(16-7-3-5-9-19(16)22)11-12-21(24)18-14-23(26-2)20-10-6-4-8-17(18)20/h3-14H,1-2H3/b12-11+.
What are the key properties of (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one?
(E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one has a molecular weight of 346.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(1-methoxyindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 155387918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).