(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one

C30H31N5O5 — CID 23874092

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one (PubChem CID 23874092) has the molecular formula C30H31N5O5 and a molecular weight of 541.61 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one
• PubChem CID: 23874092
• Molecular Formula: C30H31N5O5
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.23
• IUPAC Name: (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one
• SMILES: COc1cccn(-c2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c4ccccc4)nn2)C(=O)N3)c1=O
• InChI: InChI=1S/C30H31N5O5/c1-20(9-6-7-15-34-18-26(32-33-34)23(19-36)21-10-4-3-5-11-21)30(39)24-17-22(13-14-25(24)31-29(30)38)35-16-8-12-27(40-2)28(35)37/h3-6,8-14,16-18,20,23,36,39H,7,15,19H2,1-2H3,(H,31,38)/b9-6+/t20-,23?,30+/m0/s1
• InChIKey: COMYVOWUXKMZFB-MLKAEYKPSA-N
• XLogP: 2.98
• TPSA: 131.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?

The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one (CID 23874092) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one.

What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?

The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one is COc1cccn(-c2ccc3c(c2)[C@](O)([C@@H](C)/C=C/CCn2cc(C(CO)c4ccccc4)nn2)C(=O)N3)c1=O.

What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?

The InChIKey is COMYVOWUXKMZFB-MLKAEYKPSA-N. The full InChI is InChI=1S/C30H31N5O5/c1-20(9-6-7-15-34-18-26(32-33-34)23(19-36)21-10-4-3-5-11-21)30(39)24-17-22(13-14-25(24)31-29(30)38)35-16-8-12-27(40-2)28(35)37/h3-6,8-14,16-18,20,23,36,39H,7,15,19H2,1-2H3,(H,31,38)/b9-6+/t20-,23?,30+/m0/s1.

What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one has a molecular weight of 541.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one is sourced from PubChem (CID 23874092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).