tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C16H17BrCl2N2O2 — CID 176755365

IUPACtert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)21-5-4-11-8(7-21)12-9(17)6-10(18)13(19)14(12)20-11/h6,20H,4-5,7H2,1-3H3
InChIKeyLZOXBUAVICCHPX-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.53
Rot. Bonds

About tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 176755365) has the molecular formula C16H17BrCl2N2O2 and a molecular weight of 420.13 g/mol. Its IUPAC name is tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID176755365
Molecular FormulaC16H17BrCl2N2O2
Molecular Weight420.13 g/mol
Exact Mass417.99
IUPAC Nametert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)21-5-4-11-8(7-21)12-9(17)6-10(18)13(19)14(12)20-11/h6,20H,4-5,7H2,1-3H3
InChIKeyLZOXBUAVICCHPX-UHFFFAOYSA-N
XLogP5.53
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 176755365) is tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2C1.
What is the InChIKey of tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is LZOXBUAVICCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)21-5-4-11-8(7-21)12-9(17)6-10(18)13(19)14(12)20-11/h6,20H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 420.13 g/mol, XLogP of 5.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 176755365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).