tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

C17H20Cl2N2O2 — CID 22397004

IUPACtert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-11-4-5-12(18)14(19)15(11)20-13(10)7-9-21/h4-5,20H,6-9H2,1-3H3
InChIKeyJJILQBDICSRFCF-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.81
Rot. Bonds

About tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (PubChem CID 22397004) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
PubChem CID22397004
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-11-4-5-12(18)14(19)15(11)20-13(10)7-9-21/h4-5,20H,6-9H2,1-3H3
InChIKeyJJILQBDICSRFCF-UHFFFAOYSA-N
XLogP4.81
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

(s)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666990
1-(6,7-Dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methoxyethanone
CID 139388841
(r)-1-(6,7-Dichloro-1-methyl-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)-2-methoxyethan-1-one
CID 170666968
1-[(3R)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227271
1-[(3S)-6,7-dichloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 170666972
cGAS-IN-2
CID 171034419
1-[(1S,3S)-6,7-dichloro-1,3-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034422
1-[(3R)-6,7-dichloro-3-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034424
1-[(3S)-6,7-dichloro-3-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034428
1-(9,10-Dichloro-1,2,3,4,4a,6,11,11b-octahydroindolo[3,2-c]quinolin-5-yl)-2-methoxyethanone
CID 163227272
tert-butyl 3-(7-chloro-4-fluoro-3-methyl-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536183
tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (CID 22397004) is tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2CC1.
What is the InChIKey of tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The InChIKey is JJILQBDICSRFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-8-6-10-11-4-5-12(18)14(19)15(11)20-13(10)7-9-21/h4-5,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,8-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22397004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).