(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one

C24H24ClNO3 — CID 70204653

IUPAC(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
SMILESCOc1ccc(/C=C2/C(=O)N(C)c3ccc(Cl)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24ClNO3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11H2,1-2H3/b19-10+/t14-,16+,22+/m1/s1
InChIKeyFFFLXXMNEHFKKE-UKZBCVMRSA-N
MW409.91 g/mol
LogP5.43
Rot. Bonds4

About (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one

(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one (PubChem CID 70204653) has the molecular formula C24H24ClNO3 and a molecular weight of 409.91 g/mol. Its IUPAC name is (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
PubChem CID70204653
Molecular FormulaC24H24ClNO3
Molecular Weight409.91 g/mol
Exact Mass409.14
IUPAC Name(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one
SMILESCOc1ccc(/C=C2/C(=O)N(C)c3ccc(Cl)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H24ClNO3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11H2,1-2H3/b19-10+/t14-,16+,22+/m1/s1
InChIKeyFFFLXXMNEHFKKE-UKZBCVMRSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.91
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one with MolForge

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Related Compounds

(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
CID 15818837
(3Z)-5-amino-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1-methylindol-2-one
CID 70207603
(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
CID 70207987
3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 129362758
3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzaldehyde
CID 14010156
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
(3Z)-3-[(4-chlorophenyl)methylidene]-1,5-dimethylindol-2-one
CID 142044807
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
(3E)-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1-methylindol-2-one
CID 7972144
3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-2-methyl-1,2,4-thiadiazolidine 1,1-dioxide
CID 67901161
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]iminocyclopentan-1-one
CID 91420731

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one?
The IUPAC name of (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one (CID 70204653) is (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one is COc1ccc(/C=C2/C(=O)N(C)c3ccc(Cl)cc32)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one?
The InChIKey is FFFLXXMNEHFKKE-UKZBCVMRSA-N. The full InChI is InChI=1S/C24H24ClNO3/c1-26-20-7-6-17(25)13-18(20)19(24(26)27)10-15-4-8-21(28-2)23(12-15)29-22-11-14-3-5-16(22)9-14/h4,6-8,10,12-14,16,22H,3,5,9,11H2,1-2H3/b19-10+/t14-,16+,22+/m1/s1.
What are the key properties of (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one?
(3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one has a molecular weight of 409.91 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-chloro-1-methylindol-2-one is sourced from PubChem (CID 70204653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).