N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C22H36N2O4 — CID 86818971

IUPACN-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCOC(CCCC(C)(C)CNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)OC
InChIInChI=1S/C22H36N2O4/c1-14-18-15(11-22(4,5)12-16(18)25)24-19(14)20(26)23-13-21(2,3)10-8-9-17(27-6)28-7/h17,24H,8-13H2,1-7H3,(H,23,26)
InChIKeyQIPIPZMMPSTJKT-UHFFFAOYSA-N
MW392.54 g/mol
LogP4.02
Rot. Bonds9

About N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 86818971) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
PubChem CID86818971
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC NameN-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCOC(CCCC(C)(C)CNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)OC
InChIInChI=1S/C22H36N2O4/c1-14-18-15(11-22(4,5)12-16(18)25)24-19(14)20(26)23-13-21(2,3)10-8-9-17(27-6)28-7/h17,24H,8-13H2,1-7H3,(H,23,26)
InChIKeyQIPIPZMMPSTJKT-UHFFFAOYSA-N
XLogP4.02
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 86818971) is N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is COC(CCCC(C)(C)CNC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)OC.
What is the InChIKey of N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The InChIKey is QIPIPZMMPSTJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-14-18-15(11-22(4,5)12-16(18)25)24-19(14)20(26)23-13-21(2,3)10-8-9-17(27-6)28-7/h17,24H,8-13H2,1-7H3,(H,23,26).
What are the key properties of N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethoxy-2,2-dimethylhexyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 86818971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).