2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one

C32H30N6O4 — CID 23957755

IUPAC2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C32H30N6O4/c1-22(9-7-8-17-36-21-24(16-18-39)34-35-36)32(42)28-19-26(38-30(40)27-13-6-5-10-23(27)20-33-38)14-15-29(28)37(31(32)41)25-11-3-2-4-12-25/h2-7,9-15,19-22,39,42H,8,16-18H2,1H3/b9-7+/t22-,32+/m0/s1
InChIKeyDMBXVHXQFLQVMK-GPKCROSOSA-N
MW562.63 g/mol
LogP3.66
Rot. Bonds9

About 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one

2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one (PubChem CID 23957755) has the molecular formula C32H30N6O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
PubChem CID23957755
Molecular FormulaC32H30N6O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Name2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(-n3ncc4ccccc4c3=O)cc21
InChIInChI=1S/C32H30N6O4/c1-22(9-7-8-17-36-21-24(16-18-39)34-35-36)32(42)28-19-26(38-30(40)27-13-6-5-10-23(27)20-33-38)14-15-29(28)37(31(32)41)25-11-3-2-4-12-25/h2-7,9-15,19-22,39,42H,8,16-18H2,1H3/b9-7+/t22-,32+/m0/s1
InChIKeyDMBXVHXQFLQVMK-GPKCROSOSA-N
XLogP3.66
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?
The IUPAC name of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one (CID 23957755) is 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(c2ccccc2)c2ccc(-n3ncc4ccccc4c3=O)cc21.
What is the InChIKey of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?
The InChIKey is DMBXVHXQFLQVMK-GPKCROSOSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-22(9-7-8-17-36-21-24(16-18-39)34-35-36)32(42)28-19-26(38-30(40)27-13-6-5-10-23(27)20-33-38)14-15-29(28)37(31(32)41)25-11-3-2-4-12-25/h2-7,9-15,19-22,39,42H,8,16-18H2,1H3/b9-7+/t22-,32+/m0/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one?
2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one has a molecular weight of 562.63 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one is sourced from PubChem (CID 23957755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).