2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

C18H24N2O2 — CID 135411339

IUPAC2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCCN(CC)CCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O2/c1-4-20(5-2)12-8-11-19-13(3)16-17(21)14-9-6-7-10-15(14)18(16)22/h6-7,9-10,21H,4-5,8,11-12H2,1-3H3/b19-13+
InChIKeyLJAWEWFYEUZYSN-CPNJWEJPSA-N
MW300.40 g/mol
LogP3.34
Rot. Bonds7

About 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one

2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135411339) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135411339
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
SMILESCCN(CC)CCC/N=C(\C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H24N2O2/c1-4-20(5-2)12-8-11-19-13(3)16-17(21)14-9-6-7-10-15(14)18(16)22/h6-7,9-10,21H,4-5,8,11-12H2,1-3H3/b19-13+
InChIKeyLJAWEWFYEUZYSN-CPNJWEJPSA-N
XLogP3.34
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one (CID 135411339) is 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is CCN(CC)CCC/N=C(\C)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is LJAWEWFYEUZYSN-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-20(5-2)12-8-11-19-13(3)16-17(21)14-9-6-7-10-15(14)18(16)22/h6-7,9-10,21H,4-5,8,11-12H2,1-3H3/b19-13+.
What are the key properties of 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one?
2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 300.40 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).