dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate

C20H16ClNO4 — CID 102366287

IUPACdimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16ClNO4/c1-25-17(23)11-15(20(24)26-2)18-14-10-13(21)8-9-16(14)22-19(18)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b15-11-
InChIKeySYZOXKJYGZJRNH-PTNGSMBKSA-N
MW369.80 g/mol
LogP4.22
Rot. Bonds4

About dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate

dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate (PubChem CID 102366287) has the molecular formula C20H16ClNO4 and a molecular weight of 369.80 g/mol. Its IUPAC name is dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
PubChem CID102366287
Molecular FormulaC20H16ClNO4
Molecular Weight369.80 g/mol
Exact Mass369.08
IUPAC Namedimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H16ClNO4/c1-25-17(23)11-15(20(24)26-2)18-14-10-13(21)8-9-16(14)22-19(18)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b15-11-
InChIKeySYZOXKJYGZJRNH-PTNGSMBKSA-N
XLogP4.22
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 72733964
(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
CID 6446543
methyl 1-butyl-4-(5-chloro-2-phenyl-1H-indol-3-yl)-2,5-dimethylpyrrole-3-carboxylate
CID 10094489
5-chloro-2-phenyl-1H-indole-3-carbonitrile
CID 22083583
2-(4-chloro-2-methylphenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2568914
2-(2,4-dichlorophenoxy)-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 7858967
5-chloro-2-phenyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole
CID 122183348
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
CID 174457777
N-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)acetamide
CID 44561346
(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl) acetate
CID 174726646
methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
CID 174457768
N-benzyl-2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2-oxoacetamide
CID 25107915

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate (CID 102366287) is dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1c(-c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate?
The InChIKey is SYZOXKJYGZJRNH-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H16ClNO4/c1-25-17(23)11-15(20(24)26-2)18-14-10-13(21)8-9-16(14)22-19(18)12-6-4-3-5-7-12/h3-11,22H,1-2H3/b15-11-.
What are the key properties of dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate?
dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate has a molecular weight of 369.80 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate is sourced from PubChem (CID 102366287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).