(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one

C18H14BrNO — CID 34882734

IUPAC(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C18H14BrNO/c1-20-12-14(16-4-2-3-5-17(16)20)8-11-18(21)13-6-9-15(19)10-7-13/h2-12H,1H3/b11-8-
InChIKeyDFDPOSDOJKPOSM-FLIBITNWSA-N
MW340.22 g/mol
LogP4.84
Rot. Bonds3

About (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one

(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 34882734) has the molecular formula C18H14BrNO and a molecular weight of 340.22 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
PubChem CID34882734
Molecular FormulaC18H14BrNO
Molecular Weight340.22 g/mol
Exact Mass339.03
IUPAC Name(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C18H14BrNO/c1-20-12-14(16-4-2-3-5-17(16)20)8-11-18(21)13-6-9-15(19)10-7-13/h2-12H,1H3/b11-8-
InChIKeyDFDPOSDOJKPOSM-FLIBITNWSA-N
XLogP4.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-3-(5-bromo-1-methylindol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11111429
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
(E)-3-[1-[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]indol-3-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 46262219
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
1-(4-bromophenyl)-3-ethylsulfanyl-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 162403810
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(E)-4-(1-methylindol-3-yl)but-3-en-2-ol
CID 6852139
1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one
CID 58778565
(Z)-3-(1-methylindol-3-yl)-N-(1-methylpyrazol-4-yl)sulfonylprop-2-enamide
CID 97377835

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one (CID 34882734) is (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one is Cn1cc(/C=C\C(=O)c2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The InChIKey is DFDPOSDOJKPOSM-FLIBITNWSA-N. The full InChI is InChI=1S/C18H14BrNO/c1-20-12-14(16-4-2-3-5-17(16)20)8-11-18(21)13-6-9-15(19)10-7-13/h2-12H,1H3/b11-8-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 340.22 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 34882734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).