1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one

C23H22ClNO2 — CID 58778565

IUPAC1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)c(Cl)c1
InChIInChI=1S/C23H22ClNO2/c1-15(2)23(27)13-16-8-10-19(20(24)12-16)22(26)11-9-17-14-25(3)21-7-5-4-6-18(17)21/h4-12,14-15H,13H2,1-3H3/b11-9+
InChIKeySHXBVGZKDJJPDE-PKNBQFBNSA-N
MW379.89 g/mol
LogP5.50
Rot. Bonds6

About 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one

1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one (PubChem CID 58778565) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one
PubChem CID58778565
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)c(Cl)c1
InChIInChI=1S/C23H22ClNO2/c1-15(2)23(27)13-16-8-10-19(20(24)12-16)22(26)11-9-17-14-25(3)21-7-5-4-6-18(17)21/h4-12,14-15H,13H2,1-3H3/b11-9+
InChIKeySHXBVGZKDJJPDE-PKNBQFBNSA-N
XLogP5.50
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one with MolForge

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Related Compounds

3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one
CID 58779030
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 736407
2-(3,4-dichlorophenyl)-1-(1-methylindol-3-yl)ethanone
CID 63490619
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
(Z)-1-(4-bromophenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 34882734
1-[4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]propan-2-one
CID 89385692
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
N-[2-chloro-4-(3-methyl-2-oxobutyl)phenyl]-4-fluoro-1-methylindole-3-carboxamide
CID 58779013
1-(2,4-dichlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 3633437
(E)-3-(2,4-dimethoxyphenyl)-1-(1-methylindol-3-yl)prop-2-en-1-one
CID 56675195
(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
CID 107236547
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one (CID 58778565) is 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(C(=O)/C=C/c2cn(C)c3ccccc23)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one?
The InChIKey is SHXBVGZKDJJPDE-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H22ClNO2/c1-15(2)23(27)13-16-8-10-19(20(24)12-16)22(26)11-9-17-14-25(3)21-7-5-4-6-18(17)21/h4-12,14-15H,13H2,1-3H3/b11-9+.
What are the key properties of 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one?
1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one has a molecular weight of 379.89 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(E)-3-(1-methylindol-3-yl)prop-2-enoyl]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 58778565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).