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

C15H16BrClN2O2 — CID 171034432

IUPAC1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c([nH]c3c(Br)c(Cl)ccc23)C[C@@H]1C
InChIInChI=1S/C15H16BrClN2O2/c1-8-5-12-10(6-19(8)13(20)7-21-2)9-3-4-11(17)14(16)15(9)18-12/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyZMYGKXAOVITFCA-QMMMGPOBSA-N
MW371.66 g/mol
LogP3.50
Rot. Bonds2

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

1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (PubChem CID 171034432) has the molecular formula C15H16BrClN2O2 and a molecular weight of 371.66 g/mol. Its IUPAC name is 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
PubChem CID171034432
Molecular FormulaC15H16BrClN2O2
Molecular Weight371.66 g/mol
Exact Mass370.01
IUPAC Name1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1Cc2c([nH]c3c(Br)c(Cl)ccc23)C[C@@H]1C
InChIInChI=1S/C15H16BrClN2O2/c1-8-5-12-10(6-19(8)13(20)7-21-2)9-3-4-11(17)14(16)15(9)18-12/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1
InChIKeyZMYGKXAOVITFCA-QMMMGPOBSA-N
XLogP3.50
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.66
LogP ≤ 53.50
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 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone (CID 171034432) is 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is COCC(=O)N1Cc2c([nH]c3c(Br)c(Cl)ccc23)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
The InChIKey is ZMYGKXAOVITFCA-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16BrClN2O2/c1-8-5-12-10(6-19(8)13(20)7-21-2)9-3-4-11(17)14(16)15(9)18-12/h3-4,8,18H,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone?
1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone has a molecular weight of 371.66 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-6-bromo-7-chloro-3-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 171034432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).