N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide

C26H29N5O4 — CID 23817588

IUPACN-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21
InChIInChI=1S/C26H29N5O4/c1-19(8-6-7-14-30-17-20(13-15-32)27-28-30)26(35)23-16-22(11-12-24(23)29(2)25(26)34)31(18-33)21-9-4-3-5-10-21/h3-6,8-12,16-19,32,35H,7,13-15H2,1-2H3/b8-6+/t19-,26+/m1/s1
InChIKeyDUMKMADOZGHTDI-DMZPMPSNSA-N
MW475.55 g/mol
LogP2.55
Rot. Bonds10

About N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide (PubChem CID 23817588) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
PubChem CID23817588
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC NameN-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21
InChIInChI=1S/C26H29N5O4/c1-19(8-6-7-14-30-17-20(13-15-32)27-28-30)26(35)23-16-22(11-12-24(23)29(2)25(26)34)31(18-33)21-9-4-3-5-10-21/h3-6,8-12,16-19,32,35H,7,13-15H2,1-2H3/b8-6+/t19-,26+/m1/s1
InChIKeyDUMKMADOZGHTDI-DMZPMPSNSA-N
XLogP2.55
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
CID 23817604
methyl 5-[(3R)-5-(N-formylanilino)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]pentanoate
CID 23957765
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one
CID 23874086
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-phenylindol-2-one
CID 23901907
2-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-phenylindol-5-yl]phthalazin-1-one
CID 23957755
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
CID 23817597
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)-1-phenylindol-2-one
CID 23874150
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-nitroindol-2-one
CID 23817602
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
CID 23846487
(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxoazocan-1-yl)indol-2-one
CID 23846488
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-5-(2-oxoazetidin-1-yl)indol-2-one
CID 23957760
(3S)-1-benzyl-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)indol-2-one
CID 23789007

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide (CID 23817588) is N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21.
What is the InChIKey of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?
The InChIKey is DUMKMADOZGHTDI-DMZPMPSNSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-19(8-6-7-14-30-17-20(13-15-32)27-28-30)26(35)23-16-22(11-12-24(23)29(2)25(26)34)31(18-33)21-9-4-3-5-10-21/h3-6,8-12,16-19,32,35H,7,13-15H2,1-2H3/b8-6+/t19-,26+/m1/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?
N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide has a molecular weight of 475.55 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide is sourced from PubChem (CID 23817588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).