3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one

C15H22N2O — CID 96662884

IUPAC3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one
SMILESCNCCCCc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C15H22N2O/c1-15(2)12-10-11(6-4-5-9-16-3)7-8-13(12)17-14(15)18/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeySPOPHERTAMBOTG-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.46
Rot. Bonds5

About 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one

3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one (PubChem CID 96662884) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one
PubChem CID96662884
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one
SMILESCNCCCCc1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C15H22N2O/c1-15(2)12-10-11(6-4-5-9-16-3)7-8-13(12)17-14(15)18/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,18)
InChIKeySPOPHERTAMBOTG-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(ethylamino)butyl]-3,3-dimethyl-1H-indol-2-one
CID 98017086
5-(5-amino-5-methylhexyl)-3,3-dimethyl-1H-indol-2-one
CID 96669855
5-(bromomethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500983
5-[(1-aminocyclopropyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 117332888
N-[(3,3-dimethyl-2-oxo-1H-indol-5-yl)methyl]propane-1-sulfonamide
CID 110784036
5-(2-aminopropyl)-3,3-dimethyl-1H-indol-2-one
CID 82190459
3,3-dimethyl-5-[2-(propan-2-ylamino)propyl]-1H-indol-2-one
CID 82484806
3,3-dimethyl-2-oxo-N-(3-phenylpropyl)-1H-indole-5-sulfonamide
CID 110384507
N-[2-(3,3-dimethyl-2-oxo-1H-indol-5-yl)ethyl]pyridine-3-carboxamide
CID 110790308
3,3-dimethyl-5-[[3-(6-oxoheptyl)phenoxy]methyl]-1H-indol-2-one
CID 20597868
5-(3-amino-2-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 116997019
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethyl-2-oxo-1H-indole-5-sulfonamide
CID 110384490

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one (CID 96662884) is 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one is CNCCCCc1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one?
The InChIKey is SPOPHERTAMBOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2)12-10-11(6-4-5-9-16-3)7-8-13(12)17-14(15)18/h7-8,10,16H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one?
3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[4-(methylamino)butyl]-1H-indol-2-one is sourced from PubChem (CID 96662884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).