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

C31H37BrN6O4 — CID 23958047

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

N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23958047) has the molecular formula C31H37BrN6O4 and a molecular weight of 637.58 g/mol. Its IUPAC name is N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23958047
• Molecular Formula: C31H37BrN6O4
• Molecular Weight: 637.58 g/mol
• Exact Mass: 636.21
• IUPAC Name: N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)C3CCCNC3)c2)c2ccc(Br)cc21
• InChI: InChI=1S/C31H37BrN6O4/c1-21(6-2-3-14-37-20-26(12-15-39)35-36-37)31(42)27-17-24(32)10-11-28(27)38(30(31)41)19-22-7-4-9-25(16-22)34-29(40)23-8-5-13-33-18-23/h2,4,6-7,9-11,16-17,20-21,23,33,39,42H,3,5,8,12-15,18-19H2,1H3,(H,34,40)/b6-2+/t21-,23?,31+/m1/s1
• InChIKey: HJIFRHIHXZZVKN-NTMTYBMXSA-N
• XLogP: 3.53
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23958047) is N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is C[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)C3CCCNC3)c2)c2ccc(Br)cc21.

What is the InChIKey of N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

The InChIKey is HJIFRHIHXZZVKN-NTMTYBMXSA-N. The full InChI is InChI=1S/C31H37BrN6O4/c1-21(6-2-3-14-37-20-26(12-15-39)35-36-37)31(42)27-17-24(32)10-11-28(27)38(30(31)41)19-22-7-4-9-25(16-22)34-29(40)23-8-5-13-33-18-23/h2,4,6-7,9-11,16-17,20-21,23,33,39,42H,3,5,8,12-15,18-19H2,1H3,(H,34,40)/b6-2+/t21-,23?,31+/m1/s1.

What are the key properties of N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?

N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 637.58 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-5-bromo-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23958047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).