(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one

C31H31BrN2O4 — CID 23957978

IUPAC(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C31H31BrN2O4/c1-21(8-7-13-29(36)33-19-24-12-6-5-11-23(24)16-26(33)20-35)31(38)27-17-25(32)14-15-28(27)34(30(31)37)18-22-9-3-2-4-10-22/h2-12,14-15,17,21,26,35,38H,13,16,18-20H2,1H3/b8-7+/t21-,26-,31+/m0/s1
InChIKeyPIZXXNBZFQNOKP-ZDNYRFNHSA-N
MW575.50 g/mol
LogP4.71
Rot. Bonds7

About (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one

(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one (PubChem CID 23957978) has the molecular formula C31H31BrN2O4 and a molecular weight of 575.50 g/mol. Its IUPAC name is (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one
PubChem CID23957978
Molecular FormulaC31H31BrN2O4
Molecular Weight575.50 g/mol
Exact Mass574.15
IUPAC Name(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one
SMILESC[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIInChI=1S/C31H31BrN2O4/c1-21(8-7-13-29(36)33-19-24-12-6-5-11-23(24)16-26(33)20-35)31(38)27-17-25(32)14-15-28(27)34(30(31)37)18-22-9-3-2-4-10-22/h2-12,14-15,17,21,26,35,38H,13,16,18-20H2,1H3/b8-7+/t21-,26-,31+/m0/s1
InChIKeyPIZXXNBZFQNOKP-ZDNYRFNHSA-N
XLogP4.71
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one?
The IUPAC name of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one (CID 23957978) is (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one.
What is the SMILES notation for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one?
The canonical SMILES for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one is C[C@@H](/C=C/CC(=O)N1Cc2ccccc2C[C@H]1CO)[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21.
What is the InChIKey of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one?
The InChIKey is PIZXXNBZFQNOKP-ZDNYRFNHSA-N. The full InChI is InChI=1S/C31H31BrN2O4/c1-21(8-7-13-29(36)33-19-24-12-6-5-11-23(24)16-26(33)20-35)31(38)27-17-25(32)14-15-28(27)34(30(31)37)18-22-9-3-2-4-10-22/h2-12,14-15,17,21,26,35,38H,13,16,18-20H2,1H3/b8-7+/t21-,26-,31+/m0/s1.
What are the key properties of (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one?
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one has a molecular weight of 575.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]indol-2-one is sourced from PubChem (CID 23957978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).