[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone

C26H26BrN2O2+ — CID 57041178

IUPAC[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone
SMILESCC(c1ccccc1)C1c2c(Br)ccc3c2[C@H](CC1O)C[N+]3(N)C(=O)c1ccccc1
InChIInChI=1S/C26H26BrN2O2/c1-16(17-8-4-2-5-9-17)23-22(30)14-19-15-29(28,26(31)18-10-6-3-7-11-18)21-13-12-20(27)25(23)24(19)21/h2-13,16,19,22-23,30H,14-15,28H2,1H3/q+1/t16?,19-,22?,23?,29?/m1/s1
InChIKeyOVEDXEVXPRKLKG-KYABQPOJSA-N
MW478.41 g/mol
LogP5.22
Rot. Bonds3

About [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone

[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone (PubChem CID 57041178) has the molecular formula C26H26BrN2O2+ and a molecular weight of 478.41 g/mol. Its IUPAC name is [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone
PubChem CID57041178
Molecular FormulaC26H26BrN2O2+
Molecular Weight478.41 g/mol
Exact Mass477.12
IUPAC Name[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone
SMILESCC(c1ccccc1)C1c2c(Br)ccc3c2[C@H](CC1O)C[N+]3(N)C(=O)c1ccccc1
InChIInChI=1S/C26H26BrN2O2/c1-16(17-8-4-2-5-9-17)23-22(30)14-19-15-29(28,26(31)18-10-6-3-7-11-18)21-13-12-20(27)25(23)24(19)21/h2-13,16,19,22-23,30H,14-15,28H2,1H3/q+1/t16?,19-,22?,23?,29?/m1/s1
InChIKeyOVEDXEVXPRKLKG-KYABQPOJSA-N
XLogP5.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.41
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 11762535
(2S,6S)-2-hydroxy-6-[(1R)-1-phenylethyl]-2H-pyran-5-one
CID 125486133
CID 172809734
CID 172809734
CID 66964934
CID 66964934
CID 157056025
CID 157056025
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
1-phenyl-2-(1-phenylethyl)cyclopropane-1-carboxamide
CID 69092013
acetic acid;5-methyl-2-(1-phenylethyl)cyclohexan-1-ol
CID 175136847
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-amino-2-phenylacetic acid;benzene
CID 18446848
trans-(3R,5R)-3,5-dimethyl-2-(1-phenylethyl)cyclohexan-1-one
CID 14468495
4-[2,5-dioxo-3-(1-phenylethyl)pyrrolidin-1-yl]benzoic acid
CID 2973798

Frequently Asked Questions

What is the IUPAC name of [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone?
The IUPAC name of [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone (CID 57041178) is [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone?
The canonical SMILES for [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone is CC(c1ccccc1)C1c2c(Br)ccc3c2[C@H](CC1O)C[N+]3(N)C(=O)c1ccccc1.
What is the InChIKey of [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone?
The InChIKey is OVEDXEVXPRKLKG-KYABQPOJSA-N. The full InChI is InChI=1S/C26H26BrN2O2/c1-16(17-8-4-2-5-9-17)23-22(30)14-19-15-29(28,26(31)18-10-6-3-7-11-18)21-13-12-20(27)25(23)24(19)21/h2-13,16,19,22-23,30H,14-15,28H2,1H3/q+1/t16?,19-,22?,23?,29?/m1/s1.
What are the key properties of [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone?
[(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone has a molecular weight of 478.41 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aS)-1-amino-6-bromo-4-hydroxy-5-(1-phenylethyl)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 57041178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).