methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

C19H14ClNO4 — CID 90645764

IUPACmethyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C19H14ClNO4/c1-25-17(22)9-7-12-6-8-16-14(10-12)18(23)19(24)21(16)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3/b9-7+
InChIKeyVQTYFKCKXUNUPU-VQHVLOKHSA-N
MW355.78 g/mol
LogP3.26
Rot. Bonds4

About methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate

methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (PubChem CID 90645764) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
PubChem CID90645764
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Namemethyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl
InChIInChI=1S/C19H14ClNO4/c1-25-17(22)9-7-12-6-8-16-14(10-12)18(23)19(24)21(16)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3/b9-7+
InChIKeyVQTYFKCKXUNUPU-VQHVLOKHSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-[1-[(4-methoxyphenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212377
1-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]-3-[(2-methoxyphenyl)carbamothioyl]urea
CID 53306715
1-[(2-chlorophenyl)methyl]-6-methoxyindole-2,3-dione
CID 61356917
butyl (E)-3-[1-[(4-bromophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate
CID 73212376
methyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245052
6-bromo-1-[(2-chlorophenyl)methyl]indole-2,3-dione
CID 29272245
1-[(2-chloro-4-methylphenyl)methyl]-5-methylindole-2,3-dione
CID 106864247
methyl 3-(1,3-dioxo-2-benzofuran-5-yl)prop-2-enoate
CID 169479515
methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
1-[(2-methoxyphenyl)methyl]-5-methylindole-2,3-dione
CID 4730255
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
1-[(2-chlorophenyl)methyl]-4,6-dimethylindole-2,3-dione
CID 61354793

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate (CID 90645764) is methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1Cl.
What is the InChIKey of methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
The InChIKey is VQTYFKCKXUNUPU-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-25-17(22)9-7-12-6-8-16-14(10-12)18(23)19(24)21(16)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3/b9-7+.
What are the key properties of methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate?
methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate has a molecular weight of 355.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(2-chlorophenyl)methyl]-2,3-dioxoindol-5-yl]prop-2-enoate is sourced from PubChem (CID 90645764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).