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

C19H14ClNO4 — CID 102591556

IUPACmethyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1Cl)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO4/c1-11(19(24)25-2)16(12-7-3-5-9-14(12)20)21-15-10-6-4-8-13(15)17(22)18(21)23/h3-10,16H,1H2,2H3/t16-/m0/s1
InChIKeyRBSRNJVNYHOBTI-INIZCTEOSA-N
MW355.78 g/mol
LogP3.34
Rot. Bonds4

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

methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate (PubChem CID 102591556) has the molecular formula C19H14ClNO4 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate
PubChem CID102591556
Molecular FormulaC19H14ClNO4
Molecular Weight355.78 g/mol
Exact Mass355.06
IUPAC Namemethyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1Cl)N1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C19H14ClNO4/c1-11(19(24)25-2)16(12-7-3-5-9-14(12)20)21-15-10-6-4-8-13(15)17(22)18(21)23/h3-10,16H,1H2,2H3/t16-/m0/s1
InChIKeyRBSRNJVNYHOBTI-INIZCTEOSA-N
XLogP3.34
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 ≤ 53.34
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

methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate
CID 23643726
2-(2,3-dioxoindol-1-yl)-3,3-dimethylbutanoic acid
CID 24820778
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55508704
methyl 2-(2-chlorophenyl)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]acetate
CID 24602989
methyl 2-(2-chlorophenyl)-2-(4-sulfanylpiperidin-1-yl)acetate;hydrochloride
CID 23000853
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
CID 51929508
2-(2-chlorophenyl)-2-(2,5-dioxopyrrol-1-yl)acetic acid
CID 83332901
1-(4-chlorobenzoyl)indole-2,3-dione
CID 13040311
N-(2,3-dimethylphenyl)-2-(2,3-dioxoindol-1-yl)propanamide
CID 4559680
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate (CID 102591556) is methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1Cl)N1C(=O)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate?
The InChIKey is RBSRNJVNYHOBTI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14ClNO4/c1-11(19(24)25-2)16(12-7-3-5-9-14(12)20)21-15-10-6-4-8-13(15)17(22)18(21)23/h3-10,16H,1H2,2H3/t16-/m0/s1.
What are the key properties of methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate?
methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate has a molecular weight of 355.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 102591556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).