hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate

C23H24N2O3 — CID 44818788

IUPAChexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26)
InChIKeyAIWGKAXWPUWNNC-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.07
Rot. Bonds6

About hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate

hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (PubChem CID 44818788) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.

Molecular Properties

Compound Namehexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
PubChem CID44818788
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Namehexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26)
InChIKeyAIWGKAXWPUWNNC-UHFFFAOYSA-N
XLogP5.07
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 1H-indole-5-carboxylate
CID 90708672
hexyl benzoate
CID 23235
tetradecyl 3-aminobenzoate
CID 139931873
methyl 6,11-dihydro-5H-benzo[a]carbazole-8-carboxylate
CID 154810461
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
butyl benzoate;hexyl benzoate
CID 22163024

Frequently Asked Questions

What is the IUPAC name of hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The IUPAC name of hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (CID 44818788) is hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.
What is the SMILES notation for hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The canonical SMILES for hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is CCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3.
What is the InChIKey of hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The InChIKey is AIWGKAXWPUWNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-2-3-4-7-12-28-23(27)15-10-11-20-17(13-15)18-14-21(26)24-19-9-6-5-8-16(19)22(18)25-20/h5-6,8-11,13,25H,2-4,7,12,14H2,1H3,(H,24,26).
What are the key properties of hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is sourced from PubChem (CID 44818788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).