1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one

C22H20ClNO — CID 4140745

IUPAC1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one
SMILESO=C(C=CC1=C(N2CCCC2)Cc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2
InChIKeyAJCXVPFEEKLXJT-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.14
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one

1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (PubChem CID 4140745) has the molecular formula C22H20ClNO and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one
PubChem CID4140745
Molecular FormulaC22H20ClNO
Molecular Weight349.86 g/mol
Exact Mass349.12
IUPAC Name1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one
SMILESO=C(C=CC1=C(N2CCCC2)Cc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2
InChIKeyAJCXVPFEEKLXJT-UHFFFAOYSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one (CID 4140745) is 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one is O=C(C=CC1=C(N2CCCC2)Cc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one?
The InChIKey is AJCXVPFEEKLXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO/c23-18-9-7-16(8-10-18)22(25)12-11-20-19-6-2-1-5-17(19)15-21(20)24-13-3-4-14-24/h1-2,5-12H,3-4,13-15H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one?
1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one has a molecular weight of 349.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-pyrrolidin-1-yl-3H-inden-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).