tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

C17H20Cl2N2O2 — CID 22396667

IUPACtert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(Cl)c(Cl)cc3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-6-4-10-11-8-12(18)13(19)9-15(11)20-14(10)5-7-21/h8-9,20H,4-7H2,1-3H3
InChIKeyDDPXRAWIFFEYKH-UHFFFAOYSA-N
MW355.27 g/mol
LogP4.81
Rot. Bonds

About tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate

tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (PubChem CID 22396667) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
PubChem CID22396667
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Nametert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3cc(Cl)c(Cl)cc3c2CC1
InChIInChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-6-4-10-11-8-12(18)13(19)9-15(11)20-14(10)5-7-21/h8-9,20H,4-7H2,1-3H3
InChIKeyDDPXRAWIFFEYKH-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate (CID 22396667) is tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3cc(Cl)c(Cl)cc3c2CC1.
What is the InChIKey of tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
The InChIKey is DDPXRAWIFFEYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-17(2,3)23-16(22)21-6-4-10-11-8-12(18)13(19)9-15(11)20-14(10)5-7-21/h8-9,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate?
tert-butyl 8,9-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 8,9-dichloro-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).