(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one

C26H21ClN2O — CID 90670850

IUPAC(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21ClN2O/c27-25-21(17-22-19-12-4-6-14-23(19)28-26(22)30)20-13-5-7-15-24(20)29(25)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17H,8,11,16H2,(H,28,30)/b22-17+
InChIKeyMXXKVBCMJCLKNZ-OQKWZONESA-N
MW412.92 g/mol
LogP6.42
Rot. Bonds5

About (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one

(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one (PubChem CID 90670850) has the molecular formula C26H21ClN2O and a molecular weight of 412.92 g/mol. Its IUPAC name is (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
PubChem CID90670850
Molecular FormulaC26H21ClN2O
Molecular Weight412.92 g/mol
Exact Mass412.13
IUPAC Name(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21ClN2O/c27-25-21(17-22-19-12-4-6-14-23(19)28-26(22)30)20-13-5-7-15-24(20)29(25)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17H,8,11,16H2,(H,28,30)/b22-17+
InChIKeyMXXKVBCMJCLKNZ-OQKWZONESA-N
XLogP6.42
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(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 (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one (CID 90670850) is (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1c(Cl)n(CCCc2ccccc2)c2ccccc12.
What is the InChIKey of (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
The InChIKey is MXXKVBCMJCLKNZ-OQKWZONESA-N. The full InChI is InChI=1S/C26H21ClN2O/c27-25-21(17-22-19-12-4-6-14-23(19)28-26(22)30)20-13-5-7-15-24(20)29(25)16-8-11-18-9-2-1-3-10-18/h1-7,9-10,12-15,17H,8,11,16H2,(H,28,30)/b22-17+.
What are the key properties of (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one has a molecular weight of 412.92 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-chloro-1-(3-phenylpropyl)indol-3-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90670850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).