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

C22H22N2O3 — CID 57331951

IUPACtert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
SMILESCN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3
InChIKeyPXPPCKLURKBWOQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.61
Rot. Bonds

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

tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate (PubChem CID 57331951) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
PubChem CID57331951
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate
SMILESCN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3
InChIKeyPXPPCKLURKBWOQ-UHFFFAOYSA-N
XLogP4.61
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,12-dimethyl-7H-indolo[3,2-d][1]benzazepin-6-one
CID 86082125
tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
CID 57331953
tert-butyl 8-oxo-6,7,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
CID 102202923
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
ditert-butyl 4-oxo-1,3-dihydropyrido[3,4-b]indole-2,9-dicarboxylate
CID 91052802
tert-butyl 1-methyl-3-oxo-1H-furo[3,4-b]indole-4-carboxylate
CID 102142991
tert-butyl 2,3-dichloroindole-1-carboxylate
CID 122227437
tert-butyl 1-methyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 102311230
tert-butyl 3-methyl-2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]ethenyl]indole-1-carboxylate
CID 162263594
tert-butyl 6,9-dimethyl-8-tri(propan-2-yl)silyloxy-7,10-dihydro-6H-cyclohepta[b]indole-5-carboxylate
CID 102202920
tert-butyl 2-acetyl-3-fluoroindole-1-carboxylate
CID 133054826
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The IUPAC name of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate (CID 57331951) is tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate is CN1C(=O)Cc2c(n(C(=O)OC(C)(C)C)c3ccccc23)-c2ccccc21.
What is the InChIKey of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
The InChIKey is PXPPCKLURKBWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(26)24-18-12-8-5-9-14(18)16-13-19(25)23(4)17-11-7-6-10-15(17)20(16)24/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate?
tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-6-oxo-7H-indolo[3,2-d][1]benzazepine-12-carboxylate is sourced from PubChem (CID 57331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).