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

C35H37N5O4 — CID 23874160

IUPAC(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCCC3=O)cc21
InChIInChI=1S/C35H37N5O4/c1-25(12-8-10-20-38-23-31(36-37-38)29(24-41)26-13-4-2-5-14-26)35(44)30-22-28(39-21-11-9-17-33(39)42)18-19-32(30)40(34(35)43)27-15-6-3-7-16-27/h2-8,12-16,18-19,22-23,25,29,41,44H,9-11,17,20-21,24H2,1H3/b12-8+/t25-,29?,35+/m1/s1
InChIKeyUSWZGMSGYCMCAM-TVXCNGSWSA-N
MW591.71 g/mol
LogP5.07
Rot. Bonds10

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

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one (PubChem CID 23874160) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one
PubChem CID23874160
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCCC3=O)cc21
InChIInChI=1S/C35H37N5O4/c1-25(12-8-10-20-38-23-31(36-37-38)29(24-41)26-13-4-2-5-14-26)35(44)30-22-28(39-21-11-9-17-33(39)42)18-19-32(30)40(34(35)43)27-15-6-3-7-16-27/h2-8,12-16,18-19,22-23,25,29,41,44H,9-11,17,20-21,24H2,1H3/b12-8+/t25-,29?,35+/m1/s1
InChIKeyUSWZGMSGYCMCAM-TVXCNGSWSA-N
XLogP5.07
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one?
The IUPAC name of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one (CID 23874160) is (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one.
What is the SMILES notation for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one?
The canonical SMILES for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(c2ccccc2)c2ccc(N3CCCCC3=O)cc21.
What is the InChIKey of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one?
The InChIKey is USWZGMSGYCMCAM-TVXCNGSWSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-25(12-8-10-20-38-23-31(36-37-38)29(24-41)26-13-4-2-5-14-26)35(44)30-22-28(39-21-11-9-17-33(39)42)18-19-32(30)40(34(35)43)27-15-6-3-7-16-27/h2-8,12-16,18-19,22-23,25,29,41,44H,9-11,17,20-21,24H2,1H3/b12-8+/t25-,29?,35+/m1/s1.
What are the key properties of (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one?
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one has a molecular weight of 591.71 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperidin-1-yl)-1-phenylindol-2-one is sourced from PubChem (CID 23874160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).