1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid

C20H18BrN3O4 — CID 70205154

IUPAC1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(c1ccno1)N1CCc2c([nH]c3ccc(Br)cc23)C1C1(C(=O)O)CCC1
InChIInChI=1S/C20H18BrN3O4/c21-11-2-3-14-13(10-11)12-5-9-24(18(25)15-4-8-22-28-15)17(16(12)23-14)20(19(26)27)6-1-7-20/h2-4,8,10,17,23H,1,5-7,9H2,(H,26,27)
InChIKeyUTXWNVNYCKTMAL-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.91
Rot. Bonds3

About 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid

1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 70205154) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID70205154
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC Name1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
SMILESO=C(c1ccno1)N1CCc2c([nH]c3ccc(Br)cc23)C1C1(C(=O)O)CCC1
InChIInChI=1S/C20H18BrN3O4/c21-11-2-3-14-13(10-11)12-5-9-24(18(25)15-4-8-22-28-15)17(16(12)23-14)20(19(26)27)6-1-7-20/h2-4,8,10,17,23H,1,5-7,9H2,(H,26,27)
InChIKeyUTXWNVNYCKTMAL-UHFFFAOYSA-N
XLogP3.91
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-chloro-2-(4-methoxybenzoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid
CID 70207963
1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)cyclopentane-1-carboxylic acid
CID 18317970
1-[6-chloro-2-(1H-imidazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylate
CID 18317870
propan-2-yl 6-bromo-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 138731268
6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 145496010
(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869243
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166628236
6-bromo-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 3414756
[6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-cyclopropylazetidin-3-yl)methanone
CID 71558820
3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 59597091
1-[(1S)-6-bromo-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(cyclopropylamino)ethanone
CID 71558670
6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 597879

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid (CID 70205154) is 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid is O=C(c1ccno1)N1CCc2c([nH]c3ccc(Br)cc23)C1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is UTXWNVNYCKTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-11-2-3-14-13(10-11)12-5-9-24(18(25)15-4-8-22-28-15)17(16(12)23-14)20(19(26)27)6-1-7-20/h2-4,8,10,17,23H,1,5-7,9H2,(H,26,27).
What are the key properties of 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid?
1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 444.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-2-(1,2-oxazole-5-carbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70205154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).