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

C22H22N2O3 — CID 44818787

IUPACpentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C22H22N2O3/c1-2-3-6-11-27-22(26)14-9-10-19-16(12-14)17-13-20(25)23-18-8-5-4-7-15(18)21(17)24-19/h4-5,7-10,12,24H,2-3,6,11,13H2,1H3,(H,23,25)
InChIKeyOAIWHGHQSJKEFY-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.68
Rot. Bonds5

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

pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (PubChem CID 44818787) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.

Molecular Properties

Compound Namepentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
PubChem CID44818787
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namepentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate
SMILESCCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIInChI=1S/C22H22N2O3/c1-2-3-6-11-27-22(26)14-9-10-19-16(12-14)17-13-20(25)23-18-8-5-4-7-15(18)21(17)24-19/h4-5,7-10,12,24H,2-3,6,11,13H2,1H3,(H,23,25)
InChIKeyOAIWHGHQSJKEFY-UHFFFAOYSA-N
XLogP4.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.68
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 pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The IUPAC name of pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate (CID 44818787) is pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate.
What is the SMILES notation for pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The canonical SMILES for pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is CCCCCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3.
What is the InChIKey of pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
The InChIKey is OAIWHGHQSJKEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-2-3-6-11-27-22(26)14-9-10-19-16(12-14)17-13-20(25)23-18-8-5-4-7-15(18)21(17)24-19/h4-5,7-10,12,24H,2-3,6,11,13H2,1H3,(H,23,25).
What are the key properties of pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate?
pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-oxo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepine-9-carboxylate is sourced from PubChem (CID 44818787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).