tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C27H33N3O3 — CID 22396686

IUPACtert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C
InChIInChI=1S/C27H33N3O3/c1-18-9-8-11-22(19(18)2)28-25(31)17-30-23-12-7-6-10-20(23)21-13-15-29(16-14-24(21)30)26(32)33-27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,31)
InChIKeyIZNIXOMDGVMVAJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.23
Rot. Bonds3

About tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396686) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396686
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nametert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C
InChIInChI=1S/C27H33N3O3/c1-18-9-8-11-22(19(18)2)28-25(31)17-30-23-12-7-6-10-20(23)21-13-15-29(16-14-24(21)30)26(32)33-27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,31)
InChIKeyIZNIXOMDGVMVAJ-UHFFFAOYSA-N
XLogP5.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396642
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
tert-butyl 9-(methoxymethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 10958059
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylic acid
CID 70026598
tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396948
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 10024914
N-(2,3-dimethylphenyl)-2-(3-formyl-2-methylindol-1-yl)acetamide
CID 965806
2-(3-benzoylindol-1-yl)-N-(2,3-dimethylphenyl)acetamide
CID 2953381
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396686) is tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cc1cccc(NC(=O)Cn2c3c(c4ccccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C.
What is the InChIKey of tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is IZNIXOMDGVMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-9-8-11-22(19(18)2)28-25(31)17-30-23-12-7-6-10-20(23)21-13-15-29(16-14-24(21)30)26(32)33-27(3,4)5/h6-12H,13-17H2,1-5H3,(H,28,31).
What are the key properties of tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).