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

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

(2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 23846275) has the molecular formula C26H30BrN3O4 and a molecular weight of 528.45 g/mol. Its IUPAC name is (2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	23846275
Molecular Formula	C26H30BrN3O4
Molecular Weight	528.45 g/mol
Exact Mass	527.14
IUPAC Name	(2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
SMILES	C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(Br)cc21
InChI	InChI=1S/C26H30BrN3O4/c1-17(5-2-3-14-31)26(34)21-15-19(27)9-12-23(21)30(25(26)33)16-18-7-10-20(11-8-18)29-24(32)22-6-4-13-28-22/h2,5,7-12,15,17,22,28,31,34H,3-4,6,13-14,16H2,1H3,(H,29,32)/b5-2+/t17-,22+,26+/m0/s1
InChIKey	NNJCUENIRMCNGZ-YZZDEBOISA-N
XLogP	3.45
TPSA	101.90 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide (CID 23846275) is (2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is C[C@@H](/C=C/CCO)[C@]1(O)C(=O)N(Cc2ccc(NC(=O)[C@H]3CCCN3)cc2)c2ccc(Br)cc21.

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

The InChIKey is NNJCUENIRMCNGZ-YZZDEBOISA-N. The full InChI is InChI=1S/C26H30BrN3O4/c1-17(5-2-3-14-31)26(34)21-15-19(27)9-12-23(21)30(25(26)33)16-18-7-10-20(11-8-18)29-24(32)22-6-4-13-28-22/h2,5,7-12,15,17,22,28,31,34H,3-4,6,13-14,16H2,1H3,(H,29,32)/b5-2+/t17-,22+,26+/m0/s1.

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

(2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 528.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-hydroxyhex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23846275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).