tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C25H27Cl2N3O3 — CID 22396590

IUPACtert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-11-9-17-18-13-19(26)20(27)14-22(18)30(21(17)10-12-29)15-23(31)28-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,28,31)
InChIKeyXRGRQSVCBCCTER-UHFFFAOYSA-N
MW488.42 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396590) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396590
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Nametert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1
InChIInChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-11-9-17-18-13-19(26)20(27)14-22(18)30(21(17)10-12-29)15-23(31)28-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,28,31)
InChIKeyXRGRQSVCBCCTER-UHFFFAOYSA-N
XLogP5.92
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 55.92
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-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

N-[2-(11-chloro-6,7-dihydro-5H-indolo[2,1-a][2]benzazepin-13-yl)ethyl]acetamide
CID 10641756
2-(2-acetyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N-methylacetamide
CID 76314006
N-tert-butyl-2-(4-chlorophenyl)-10-methyl-3-oxo-4,5-dihydro-1H-azepino[3,4-b]indole-1-carboxamide
CID 118712995
N-(3-chloro-4-fluorophenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129397
Tert-butyl 6-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396970
5-Chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
CID 23049917
2-(9-chloro-3-methyl-2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)-N-(4-fluorophenyl)acetamide
CID 59368485
N-[2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
CID 140636268
N-[2-(9-chloro-1-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-4-fluorophenyl]acetamide
CID 140648280
tert-butyl N-[2-[6-(3,4-dichloroanilino)-8-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl]carbamate
CID 171793941
tert-butyl N-[2-[6-(3,4-dichloroanilino)-3,3-difluoro-2,4-dihydro-1H-carbazol-9-yl]ethyl]carbamate
CID 171794157
1-[[5,6-Dichloro-1-(2-hydroxy-2-methylpropyl)indol-2-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 118581867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396590) is tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2c(n(CC(=O)Nc3ccccc3)c3cc(Cl)c(Cl)cc23)CC1.
What is the InChIKey of tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is XRGRQSVCBCCTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-25(2,3)33-24(32)29-11-9-17-18-13-19(26)20(27)14-22(18)30(21(17)10-12-29)15-23(31)28-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 488.42 g/mol, XLogP of 5.92, 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-anilino-2-oxoethyl)-8,9-dichloro-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).