(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H20ClNO4 — CID 98207555

IUPAC(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\C(=O)c2c(Cl)n(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H20ClNO4/c1-23-15-8-6-5-7-14(15)19(21(23)22)16(24)10-9-13-11-17(25-2)20(27-4)18(12-13)26-3/h5-12H,1-4H3/b10-9-
InChIKeyGJOQLHMRTSPYSU-KTKRTIGZSA-N
MW385.85 g/mol
LogP4.75
Rot. Bonds6

About (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 98207555) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID98207555
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C\C(=O)c2c(Cl)n(C)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C21H20ClNO4/c1-23-15-8-6-5-7-14(15)19(21(23)22)16(24)10-9-13-11-17(25-2)20(27-4)18(12-13)26-3/h5-12H,1-4H3/b10-9-
InChIKeyGJOQLHMRTSPYSU-KTKRTIGZSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.75
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

(E)-1-(1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 56657919
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
6-hydroxy-1,3-dimethyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione
CID 139088331
(E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 12701089
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5270541
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
(E)-3-(9-methylpyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90681574
3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
CID 54088296
CID 46855338
CID 46855338

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 98207555) is (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C\C(=O)c2c(Cl)n(C)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GJOQLHMRTSPYSU-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-23-15-8-6-5-7-14(15)19(21(23)22)16(24)10-9-13-11-17(25-2)20(27-4)18(12-13)26-3/h5-12H,1-4H3/b10-9-.
What are the key properties of (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 385.85 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-chloro-1-methylindol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 98207555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).