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

C24H27N5O5 — CID 23788701

IUPAC(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one
SMILESCOc1cccn(-c2ccc3c(c2)[C@@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)C(=O)N3)c1=O
InChIInChI=1S/C24H27N5O5/c1-16(6-3-4-11-28-15-17(10-13-30)26-27-28)24(33)19-14-18(8-9-20(19)25-23(24)32)29-12-5-7-21(34-2)22(29)31/h3,5-9,12,14-16,30,33H,4,10-11,13H2,1-2H3,(H,25,32)/b6-3+/t16-,24+/m1/s1
InChIKeyVMCQGYOUGWCPNN-PBSQJNBNSA-N
MW465.51 g/mol
LogP1.39
Rot. Bonds9

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one (PubChem CID 23788701) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one
PubChem CID23788701
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one
SMILESCOc1cccn(-c2ccc3c(c2)[C@@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)C(=O)N3)c1=O
InChIInChI=1S/C24H27N5O5/c1-16(6-3-4-11-28-15-17(10-13-30)26-27-28)24(33)19-14-18(8-9-20(19)25-23(24)32)29-12-5-7-21(34-2)22(29)31/h3,5-9,12,14-16,30,33H,4,10-11,13H2,1-2H3,(H,25,32)/b6-3+/t16-,24+/m1/s1
InChIKeyVMCQGYOUGWCPNN-PBSQJNBNSA-N
XLogP1.39
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one (CID 23788701) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)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 (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)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(CCO)nn2)C(=O)N3)c1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?
The InChIKey is VMCQGYOUGWCPNN-PBSQJNBNSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-16(6-3-4-11-28-15-17(10-13-30)26-27-28)24(33)19-14-18(8-9-20(19)25-23(24)32)29-12-5-7-21(34-2)22(29)31/h3,5-9,12,14-16,30,33H,4,10-11,13H2,1-2H3,(H,25,32)/b6-3+/t16-,24+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one?
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one has a molecular weight of 465.51 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)-1H-indol-2-one is sourced from PubChem (CID 23788701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).