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

C21H20N2O3 — CID 44818786

IUPACbutyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyBPIAKNZODYMQSE-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.29
Rot. Bonds4

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

butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (PubChem CID 44818786) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.

Molecular Properties

Compound Namebutyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
PubChem CID44818786
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namebutyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24)
InChIKeyBPIAKNZODYMQSE-UHFFFAOYSA-N
XLogP4.29
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The IUPAC name of butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (CID 44818786) is butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.
What is the SMILES notation for butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The canonical SMILES for butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is CCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3.
What is the InChIKey of butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The InChIKey is BPIAKNZODYMQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-2-3-10-26-21(25)13-8-9-18-15(11-13)16-12-19(24)22-17-7-5-4-6-14(17)20(16)23-18/h4-9,11,23H,2-3,10,12H2,1H3,(H,22,24).
What are the key properties of butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is sourced from PubChem (CID 44818786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).