3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one

C18H27IN2O — CID 10645439

IUPAC3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one
SMILESO=C1C(NC2CCCCC2)=C2CCCC=C2N1CCCCI
InChIInChI=1S/C18H27IN2O/c19-12-6-7-13-21-16-11-5-4-10-15(16)17(18(21)22)20-14-8-2-1-3-9-14/h11,14,20H,1-10,12-13H2
InChIKeyXJWPBFIOTRIVFV-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.29
Rot. Bonds6

About 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one

3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one (PubChem CID 10645439) has the molecular formula C18H27IN2O and a molecular weight of 414.33 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one
PubChem CID10645439
Molecular FormulaC18H27IN2O
Molecular Weight414.33 g/mol
Exact Mass414.12
IUPAC Name3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one
SMILESO=C1C(NC2CCCCC2)=C2CCCC=C2N1CCCCI
InChIInChI=1S/C18H27IN2O/c19-12-6-7-13-21-16-11-5-4-10-15(16)17(18(21)22)20-14-8-2-1-3-9-14/h11,14,20H,1-10,12-13H2
InChIKeyXJWPBFIOTRIVFV-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one?
The IUPAC name of 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one (CID 10645439) is 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one.
What is the SMILES notation for 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one?
The canonical SMILES for 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one is O=C1C(NC2CCCCC2)=C2CCCC=C2N1CCCCI.
What is the InChIKey of 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one?
The InChIKey is XJWPBFIOTRIVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IN2O/c19-12-6-7-13-21-16-11-5-4-10-15(16)17(18(21)22)20-14-8-2-1-3-9-14/h11,14,20H,1-10,12-13H2.
What are the key properties of 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one?
3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one has a molecular weight of 414.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-(4-iodobutyl)-5,6-dihydro-4H-indol-2-one is sourced from PubChem (CID 10645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).