8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid

C19H23BrN2O3 — CID 175679371

IUPAC8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C19H23BrN2O3/c20-13-7-8-16-14(11-13)15-12-22(10-9-17(15)21-16)18(23)5-3-1-2-4-6-19(24)25/h7-8,11,21H,1-6,9-10,12H2,(H,24,25)
InChIKeyBBOIDRXERFCITF-UHFFFAOYSA-N
MW407.31 g/mol
LogP4.24
Rot. Bonds7

About 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid

8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid (PubChem CID 175679371) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
PubChem CID175679371
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1
InChIInChI=1S/C19H23BrN2O3/c20-13-7-8-16-14(11-13)15-12-22(10-9-17(15)21-16)18(23)5-3-1-2-4-6-19(24)25/h7-8,11,21H,1-6,9-10,12H2,(H,24,25)
InChIKeyBBOIDRXERFCITF-UHFFFAOYSA-N
XLogP4.24
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
2-(4-benzylpiperazin-1-yl)-1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30863873
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexan-1-one
CID 36804449
2-propanoyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylic acid
CID 56766556
(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-fluorophenyl)methanone
CID 32854805
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
(4-bromophenyl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849584
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
1-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-1-one
CID 113089533

Frequently Asked Questions

What is the IUPAC name of 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid?
The IUPAC name of 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid (CID 175679371) is 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid.
What is the SMILES notation for 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid?
The canonical SMILES for 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1.
What is the InChIKey of 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid?
The InChIKey is BBOIDRXERFCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c20-13-7-8-16-14(11-13)15-12-22(10-9-17(15)21-16)18(23)5-3-1-2-4-6-19(24)25/h7-8,11,21H,1-6,9-10,12H2,(H,24,25).
What are the key properties of 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid?
8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid has a molecular weight of 407.31 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-8-oxooctanoic acid is sourced from PubChem (CID 175679371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).