5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one

C21H23ClN2O — CID 57247693

IUPAC5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(Cl)cc2c1NC(=O)C2=Cc1cc2c([nH]1)CCCC2C(C)C
InChIInChI=1S/C21H23ClN2O/c1-11(2)15-5-4-6-19-16(15)9-14(23-19)10-18-17-8-13(22)7-12(3)20(17)24-21(18)25/h7-11,15,23H,4-6H2,1-3H3,(H,24,25)
InChIKeyUXTYOSXWVVOUMU-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.55
Rot. Bonds2

About 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one

5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 57247693) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
PubChem CID57247693
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one
SMILESCc1cc(Cl)cc2c1NC(=O)C2=Cc1cc2c([nH]1)CCCC2C(C)C
InChIInChI=1S/C21H23ClN2O/c1-11(2)15-5-4-6-19-16(15)9-14(23-19)10-18-17-8-13(22)7-12(3)20(17)24-21(18)25/h7-11,15,23H,4-6H2,1-3H3,(H,24,25)
InChIKeyUXTYOSXWVVOUMU-UHFFFAOYSA-N
XLogP5.55
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one (CID 57247693) is 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one is Cc1cc(Cl)cc2c1NC(=O)C2=Cc1cc2c([nH]1)CCCC2C(C)C.
What is the InChIKey of 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is UXTYOSXWVVOUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-11(2)15-5-4-6-19-16(15)9-14(23-19)10-18-17-8-13(22)7-12(3)20(17)24-21(18)25/h7-11,15,23H,4-6H2,1-3H3,(H,24,25).
What are the key properties of 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one?
5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 354.88 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methyl-3-[(4-propan-2-yl-4,5,6,7-tetrahydro-1H-indol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 57247693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).