2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C23H24BrN3O — CID 86885933

IUPAC2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CNC1(c2cccc(Br)c2)CCC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24BrN3O/c24-17-6-3-5-16(13-17)23(10-4-11-23)25-14-22(28)27-12-9-21-19(15-27)18-7-1-2-8-20(18)26-21/h1-3,5-8,13,25-26H,4,9-12,14-15H2
InChIKeyWZAUSMSEYZSIEL-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.48
Rot. Bonds4

About 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 86885933) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID86885933
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CNC1(c2cccc(Br)c2)CCC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24BrN3O/c24-17-6-3-5-16(13-17)23(10-4-11-23)25-14-22(28)27-12-9-21-19(15-27)18-7-1-2-8-20(18)26-21/h1-3,5-8,13,25-26H,4,9-12,14-15H2
InChIKeyWZAUSMSEYZSIEL-UHFFFAOYSA-N
XLogP4.48
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
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 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 86885933) is 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(CNC1(c2cccc(Br)c2)CCC1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is WZAUSMSEYZSIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c24-17-6-3-5-16(13-17)23(10-4-11-23)25-14-22(28)27-12-9-21-19(15-27)18-7-1-2-8-20(18)26-21/h1-3,5-8,13,25-26H,4,9-12,14-15H2.
What are the key properties of 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 438.37 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclobutyl]amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 86885933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).