(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

C15H11ClN2O2 — CID 16662746

IUPAC(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C15H11ClN2O2/c16-8-14(19)9-3-4-13-11(6-9)12(15(20)18-13)7-10-2-1-5-17-10/h1-7,17H,8H2,(H,18,20)/b12-7-
InChIKeySEPHEVMRHYRRLS-GHXNOFRVSA-N
MW286.72 g/mol
LogP2.93
Rot. Bonds3

About (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one

(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 16662746) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
PubChem CID16662746
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C15H11ClN2O2/c16-8-14(19)9-3-4-13-11(6-9)12(15(20)18-13)7-10-2-1-5-17-10/h1-7,17H,8H2,(H,18,20)/b12-7-
InChIKeySEPHEVMRHYRRLS-GHXNOFRVSA-N
XLogP2.93
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 16662746) is (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(C(=O)CCl)cc2/C1=C/c1ccc[nH]1.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is SEPHEVMRHYRRLS-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-8-14(19)9-3-4-13-11(6-9)12(15(20)18-13)7-10-2-1-5-17-10/h1-7,17H,8H2,(H,18,20)/b12-7-.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 286.72 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 16662746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).