1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one

C34H32N4O3 — CID 23928559

IUPAC1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one
SMILESCO[C@@H](c1ccc(N2C(=O)c3cccc4cccc2c34)cc1)[C@@H](C)/C=C/CCn1cc([C@H](O)c2ccccc2)nn1
InChIInChI=1S/C34H32N4O3/c1-23(10-6-7-21-37-22-29(35-36-37)32(39)25-11-4-3-5-12-25)33(41-2)26-17-19-27(20-18-26)38-30-16-9-14-24-13-8-15-28(31(24)30)34(38)40/h3-6,8-20,22-23,32-33,39H,7,21H2,1-2H3/b10-6+/t23-,32+,33+/m0/s1
InChIKeyBERFDFUSPBSQCM-UVVUZXJESA-N
MW544.66 g/mol
LogP6.78
Rot. Bonds10

About 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one

1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one (PubChem CID 23928559) has the molecular formula C34H32N4O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one
PubChem CID23928559
Molecular FormulaC34H32N4O3
Molecular Weight544.66 g/mol
Exact Mass544.25
IUPAC Name1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one
SMILESCO[C@@H](c1ccc(N2C(=O)c3cccc4cccc2c34)cc1)[C@@H](C)/C=C/CCn1cc([C@H](O)c2ccccc2)nn1
InChIInChI=1S/C34H32N4O3/c1-23(10-6-7-21-37-22-29(35-36-37)32(39)25-11-4-3-5-12-25)33(41-2)26-17-19-27(20-18-26)38-30-16-9-14-24-13-8-15-28(31(24)30)34(38)40/h3-6,8-20,22-23,32-33,39H,7,21H2,1-2H3/b10-6+/t23-,32+,33+/m0/s1
InChIKeyBERFDFUSPBSQCM-UVVUZXJESA-N
XLogP6.78
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one (CID 23928559) is 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one is CO[C@@H](c1ccc(N2C(=O)c3cccc4cccc2c34)cc1)[C@@H](C)/C=C/CCn1cc([C@H](O)c2ccccc2)nn1.
What is the InChIKey of 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one?
The InChIKey is BERFDFUSPBSQCM-UVVUZXJESA-N. The full InChI is InChI=1S/C34H32N4O3/c1-23(10-6-7-21-37-22-29(35-36-37)32(39)25-11-4-3-5-12-25)33(41-2)26-17-19-27(20-18-26)38-30-16-9-14-24-13-8-15-28(31(24)30)34(38)40/h3-6,8-20,22-23,32-33,39H,7,21H2,1-2H3/b10-6+/t23-,32+,33+/m0/s1.
What are the key properties of 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one?
1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one has a molecular weight of 544.66 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E,1R,2S)-6-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 23928559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).