2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

C25H16ClNO2 — CID 1118107

IUPAC2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C25H16ClNO2/c26-18-11-9-16(10-12-18)14-27-15-17(19-5-3-4-8-23(19)27)13-22-24(28)20-6-1-2-7-21(20)25(22)29/h1-13,15H,14H2
InChIKeyFNXJVTNJDQJRSP-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.81
Rot. Bonds3

About 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione

2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (PubChem CID 1118107) has the molecular formula C25H16ClNO2 and a molecular weight of 397.86 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
PubChem CID1118107
Molecular FormulaC25H16ClNO2
Molecular Weight397.86 g/mol
Exact Mass397.09
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C25H16ClNO2/c26-18-11-9-16(10-12-18)14-27-15-17(19-5-3-4-8-23(19)27)13-22-24(28)20-6-1-2-7-21(20)25(22)29/h1-13,15H,14H2
InChIKeyFNXJVTNJDQJRSP-UHFFFAOYSA-N
XLogP5.81
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Jwh 018
CID 10382701
(1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 10471670
Jwh 203
CID 44397500
Jwh-398
CID 57458928
2-(2-Methylphenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 11616723
2-(4-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397532
(1-hexyl-1H-indol-3-yl)-1-naphthalenylmethanone
CID 52224389
Oncrasin 1
CID 872445
2-(3-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397713
Jwh-072
CID 45271208
Jwh-022
CID 91936930
(5-(4-chlorophenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418367

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione (CID 1118107) is 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)c2ccccc21.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
The InChIKey is FNXJVTNJDQJRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO2/c26-18-11-9-16(10-12-18)14-27-15-17(19-5-3-4-8-23(19)27)13-22-24(28)20-6-1-2-7-21(20)25(22)29/h1-13,15H,14H2.
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione?
2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione has a molecular weight of 397.86 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 1118107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).