2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate

C19H13ClNO3- — CID 7256091

IUPAC2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate
SMILESC=CCn1c(C(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c2ccccc21
InChIInChI=1S/C19H14ClNO3/c1-2-11-21-15-6-4-3-5-14(15)16(19(23)24)17(21)18(22)12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,23,24)/p-1
InChIKeyYCCARYVZTRAMSJ-UHFFFAOYSA-M
MW338.77 g/mol
LogP3.08
Rot. Bonds5

About 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate

2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate (PubChem CID 7256091) has the molecular formula C19H13ClNO3- and a molecular weight of 338.77 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate
PubChem CID7256091
Molecular FormulaC19H13ClNO3-
Molecular Weight338.77 g/mol
Exact Mass338.06
IUPAC Name2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate
SMILESC=CCn1c(C(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c2ccccc21
InChIInChI=1S/C19H14ClNO3/c1-2-11-21-15-6-4-3-5-14(15)16(19(23)24)17(21)18(22)12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,23,24)/p-1
InChIKeyYCCARYVZTRAMSJ-UHFFFAOYSA-M
XLogP3.08
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate?
The IUPAC name of 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate (CID 7256091) is 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate.
What is the SMILES notation for 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate?
The canonical SMILES for 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate is C=CCn1c(C(=O)c2ccc(Cl)cc2)c(C(=O)[O-])c2ccccc21.
What is the InChIKey of 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate?
The InChIKey is YCCARYVZTRAMSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14ClNO3/c1-2-11-21-15-6-4-3-5-14(15)16(19(23)24)17(21)18(22)12-7-9-13(20)10-8-12/h2-10H,1,11H2,(H,23,24)/p-1.
What are the key properties of 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate?
2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate has a molecular weight of 338.77 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-1-prop-2-enylindole-3-carboxylate is sourced from PubChem (CID 7256091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).