(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one

C27H28N2O5 — CID 23902178

IUPAC(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
SMILESCOc1cccn(-c2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCO)c4ccccc43)cc2)c1=O
InChIInChI=1S/C27H28N2O5/c1-19(8-5-6-17-30)27(33)22-9-3-4-10-23(22)29(26(27)32)18-20-12-14-21(15-13-20)28-16-7-11-24(34-2)25(28)31/h3-5,7-16,19,30,33H,6,17-18H2,1-2H3/b8-5+/t19-,27+/m1/s1
InChIKeyZVOPULZVPXPZGI-KBDCJRQMSA-N
MW460.53 g/mol
LogP3.16
Rot. Bonds8

About (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one

(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (PubChem CID 23902178) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
PubChem CID23902178
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
SMILESCOc1cccn(-c2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCO)c4ccccc43)cc2)c1=O
InChIInChI=1S/C27H28N2O5/c1-19(8-5-6-17-30)27(33)22-9-3-4-10-23(22)29(26(27)32)18-20-12-14-21(15-13-20)28-16-7-11-24(34-2)25(28)31/h3-5,7-16,19,30,33H,6,17-18H2,1-2H3/b8-5+/t19-,27+/m1/s1
InChIKeyZVOPULZVPXPZGI-KBDCJRQMSA-N
XLogP3.16
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one
CID 23788999
(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
CID 23958091
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[(3-iodophenyl)methyl]indol-2-one
CID 23985774
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
CID 23759983
(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23788809
5-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxo-5-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)indol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23817651
(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-5-methoxy-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
CID 23759926
N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
CID 23985764
5-[(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-5-yl]benzo[b][1,4]benzoxazepin-6-one
CID 23874444
(2S)-2-hydroxy-N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]propanamide
CID 23817798
(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]methyl]indol-2-one
CID 23759954
1-[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23930082

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one (CID 23902178) is (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is COc1cccn(-c2ccc(CN3C(=O)[C@](O)([C@H](C)/C=C/CCO)c4ccccc43)cc2)c1=O.
What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?
The InChIKey is ZVOPULZVPXPZGI-KBDCJRQMSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-19(8-5-6-17-30)27(33)22-9-3-4-10-23(22)29(26(27)32)18-20-12-14-21(15-13-20)28-16-7-11-24(34-2)25(28)31/h3-5,7-16,19,30,33H,6,17-18H2,1-2H3/b8-5+/t19-,27+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one?
(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one has a molecular weight of 460.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23902178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).