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

C26H25BrN2O2 — CID 11762535

IUPAC[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESC[C@H](N[C@H]1c2c(Br)ccc3c2[C@H](C[C@@H]1O)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25BrN2O2/c1-16(17-8-4-2-5-9-17)28-25-22(30)14-19-15-29(26(31)18-10-6-3-7-11-18)21-13-12-20(27)24(25)23(19)21/h2-13,16,19,22,25,28,30H,14-15H2,1H3/t16-,19+,22-,25+/m0/s1
InChIKeyONXDZYVEZIJMDO-GHLCSLOXSA-N
MW477.40 g/mol
LogP5.35
Rot. Bonds4

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

[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (PubChem CID 11762535) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
PubChem CID11762535
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESC[C@H](N[C@H]1c2c(Br)ccc3c2[C@H](C[C@@H]1O)CN3C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25BrN2O2/c1-16(17-8-4-2-5-9-17)28-25-22(30)14-19-15-29(26(31)18-10-6-3-7-11-18)21-13-12-20(27)24(25)23(19)21/h2-13,16,19,22,25,28,30H,14-15H2,1H3/t16-,19+,22-,25+/m0/s1
InChIKeyONXDZYVEZIJMDO-GHLCSLOXSA-N
XLogP5.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The IUPAC name of [(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) is [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The canonical SMILES for [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is C[C@H](N[C@H]1c2c(Br)ccc3c2[C@H](C[C@@H]1O)CN3C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The InChIKey is ONXDZYVEZIJMDO-GHLCSLOXSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-16(17-8-4-2-5-9-17)28-25-22(30)14-19-15-29(26(31)18-10-6-3-7-11-18)21-13-12-20(27)24(25)23(19)21/h2-13,16,19,22,25,28,30H,14-15H2,1H3/t16-,19+,22-,25+/m0/s1.
What are the key properties of [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone has a molecular weight of 477.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 11762535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).