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

C32H33N5O4 — CID 23817604

IUPACN-[(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
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21
InChIInChI=1S/C32H33N5O4/c1-23(11-9-10-18-36-20-29(33-34-36)27(21-38)24-12-5-3-6-13-24)32(41)28-19-26(16-17-30(28)35(2)31(32)40)37(22-39)25-14-7-4-8-15-25/h3-9,11-17,19-20,22-23,27,38,41H,10,18,21H2,1-2H3/b11-9+/t23-,27?,32+/m1/s1
InChIKeyPUAAXPGRAKQPBA-HXYJRCEGSA-N
MW551.65 g/mol
LogP4.14
Rot. Bonds11

About 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

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 (PubChem CID 23817604) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID23817604
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC NameN-[(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
SMILESC[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(C)c2ccc(N(C=O)c3ccccc3)cc21
InChIInChI=1S/C32H33N5O4/c1-23(11-9-10-18-36-20-29(33-34-36)27(21-38)24-12-5-3-6-13-24)32(41)28-19-26(16-17-30(28)35(2)31(32)40)37(22-39)25-14-7-4-8-15-25/h3-9,11-17,19-20,22-23,27,38,41H,10,18,21H2,1-2H3/b11-9+/t23-,27?,32+/m1/s1
InChIKeyPUAAXPGRAKQPBA-HXYJRCEGSA-N
XLogP4.14
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)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-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide?
The InChIKey is PUAAXPGRAKQPBA-HXYJRCEGSA-N. The full InChI is InChI=1S/C32H33N5O4/c1-23(11-9-10-18-36-20-29(33-34-36)27(21-38)24-12-5-3-6-13-24)32(41)28-19-26(16-17-30(28)35(2)31(32)40)37(22-39)25-14-7-4-8-15-25/h3-9,11-17,19-20,22-23,27,38,41H,10,18,21H2,1-2H3/b11-9+/t23-,27?,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 551.65 g/mol, XLogP of 4.14, 11 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-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide is sourced from PubChem (CID 23817604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).