(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one

C26H29ClN2O4 — CID 23902180

IUPAC(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H29ClN2O4/c1-18(6-3-5-15-30)26(33)22-16-20(27)10-13-23(22)29(25(26)32)17-19-8-11-21(12-9-19)28-14-4-2-7-24(28)31/h3,6,8-13,16,18,30,33H,2,4-5,7,14-15,17H2,1H3/b6-3+/t18-,26+/m1/s1
InChIKeyCTHCVBMBKNBHSG-DXIZABKDSA-N
MW468.98 g/mol
LogP4.17
Rot. Bonds7

About (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one

(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (PubChem CID 23902180) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
PubChem CID23902180
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
SMILESC[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H29ClN2O4/c1-18(6-3-5-15-30)26(33)22-16-20(27)10-13-23(22)29(25(26)32)17-19-8-11-21(12-9-19)28-14-4-2-7-24(28)31/h3,6,8-13,16,18,30,33H,2,4-5,7,14-15,17H2,1H3/b6-3+/t18-,26+/m1/s1
InChIKeyCTHCVBMBKNBHSG-DXIZABKDSA-N
XLogP4.17
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.17
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 (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The IUPAC name of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one (CID 23902180) is (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one.
What is the SMILES notation for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The canonical SMILES for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is C[C@H](/C=C/CCO)[C@@]1(O)C(=O)N(Cc2ccc(N3CCCCC3=O)cc2)c2ccc(Cl)cc21.
What is the InChIKey of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
The InChIKey is CTHCVBMBKNBHSG-DXIZABKDSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-18(6-3-5-15-30)26(33)22-16-20(27)10-13-23(22)29(25(26)32)17-19-8-11-21(12-9-19)28-14-4-2-7-24(28)31/h3,6,8-13,16,18,30,33H,2,4-5,7,14-15,17H2,1H3/b6-3+/t18-,26+/m1/s1.
What are the key properties of (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one?
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one has a molecular weight of 468.98 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 23902180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).