5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one

C25H31ClN2O2 — CID 159953490

IUPAC5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one
SMILESCC(C)(C)c1cc(Cl)c2c(c1)CC(=O)N2.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2
InChIInChI=1S/C13H17NO.C12H14ClNO/c1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-12(2,3)8-4-7-5-10(15)14-11(7)9(13)6-8/h5-6H,7H2,1-4H3,(H,14,15);4,6H,5H2,1-3H3,(H,14,15)
InChIKeyOCKLMFDIBCZIRB-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.92
Rot. Bonds

About 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one

5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one (PubChem CID 159953490) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one
PubChem CID159953490
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one
SMILESCC(C)(C)c1cc(Cl)c2c(c1)CC(=O)N2.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2
InChIInChI=1S/C13H17NO.C12H14ClNO/c1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-12(2,3)8-4-7-5-10(15)14-11(7)9(13)6-8/h5-6H,7H2,1-4H3,(H,14,15);4,6H,5H2,1-3H3,(H,14,15)
InChIKeyOCKLMFDIBCZIRB-UHFFFAOYSA-N
XLogP5.92
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

5-tert-butyl-7-ethyl-1,3-dihydroindol-2-one
CID 134457828
5-(3-chloro-5-methyl-4-pyridinyl)-7-methyl-1,3-dihydroindol-2-one
CID 134472954
7-chloro-5-(3,5-dichloro-4-pyridinyl)-1,3-dihydroindol-2-one
CID 122655698
2-(7-chloro-2-oxo-1,3-dihydroindol-5-yl)acetonitrile
CID 84779277
5-(1-aminocyclohexyl)-7-chloro-1,3-dihydroindol-2-one
CID 117416260
6-chloro-5-methyl-1,3-dihydroindol-2-one;ethane
CID 144928829
7-(1-amino-2,2-dimethylpropyl)-5-chloro-1,3-dihydroindol-2-one
CID 82173346
5-[hydroxy-(4-methylphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 82172749
7-(1-hydroxy-2,2-dimethylpropyl)-5-methyl-1,3-dihydroindol-2-one
CID 82172426
5-[hydroxy-(2-methylphenyl)methyl]-7-methyl-1,3-dihydroindol-2-one
CID 82172747
7-ethyl-5-methyl-1,3-dihydroindol-2-one
CID 142337583
5-(2-aminoethyl)-6-chloro-7-methyl-1,3-dihydroindol-2-one
CID 82190727

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one?
The IUPAC name of 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one (CID 159953490) is 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one is CC(C)(C)c1cc(Cl)c2c(c1)CC(=O)N2.Cc1cc(C(C)(C)C)cc2c1NC(=O)C2.
What is the InChIKey of 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one?
The InChIKey is OCKLMFDIBCZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C12H14ClNO/c1-8-5-10(13(2,3)4)6-9-7-11(15)14-12(8)9;1-12(2,3)8-4-7-5-10(15)14-11(7)9(13)6-8/h5-6H,7H2,1-4H3,(H,14,15);4,6H,5H2,1-3H3,(H,14,15).
What are the key properties of 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one?
5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one has a molecular weight of 426.99 g/mol, XLogP of 5.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-chloro-1,3-dihydroindol-2-one;5-tert-butyl-7-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 159953490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).