1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

C15H15BrCl2N2O2 — CID 163227329

IUPAC1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2[C@H]1C
InChIInChI=1S/C15H15BrCl2N2O2/c1-7-12-10(3-4-20(7)11(21)6-22-2)19-15-13(12)8(16)5-9(17)14(15)18/h5,7,19H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyQKGYNRYZSDODMM-SSDOTTSWSA-N
MW406.11 g/mol
LogP4.33
Rot. Bonds2

About 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone

1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 163227329) has the molecular formula C15H15BrCl2N2O2 and a molecular weight of 406.11 g/mol. Its IUPAC name is 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID163227329
Molecular FormulaC15H15BrCl2N2O2
Molecular Weight406.11 g/mol
Exact Mass403.97
IUPAC Name1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2[C@H]1C
InChIInChI=1S/C15H15BrCl2N2O2/c1-7-12-10(3-4-20(7)11(21)6-22-2)19-15-13(12)8(16)5-9(17)14(15)18/h5,7,19H,3-4,6H2,1-2H3/t7-/m1/s1
InChIKeyQKGYNRYZSDODMM-SSDOTTSWSA-N
XLogP4.33
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.33
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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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-[(3S)-6,7-dichloro-3-(trifluoromethyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034425
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-[(3R)-7-bromo-6-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034431
1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 171034432

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 163227329) is 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(Br)c3c2[C@H]1C.
What is the InChIKey of 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is QKGYNRYZSDODMM-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H15BrCl2N2O2/c1-7-12-10(3-4-20(7)11(21)6-22-2)19-15-13(12)8(16)5-9(17)14(15)18/h5,7,19H,3-4,6H2,1-2H3/t7-/m1/s1.
What are the key properties of 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 406.11 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-9-bromo-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 163227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).