N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

C36H37N5O7 — CID 23817885

About N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23817885) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23817885
• Molecular Formula: C36H37N5O7
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.27
• IUPAC Name: N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide
• SMILES: C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C36H37N5O7/c1-23(7-4-13-34(44)39-16-6-10-28(39)22-42)36(46)30-19-27(41(47)48)14-15-32(30)40(35(36)45)21-24-8-5-9-26(17-24)38-33(43)18-25-20-37-31-12-3-2-11-29(25)31/h2-5,7-9,11-12,14-15,17,19-20,23,28,37,42,46H,6,10,13,16,18,21-22H2,1H3,(H,38,43)/b7-4+/t23-,28+,36+/m1/s1
• InChIKey: JAXPZXXCFCOGJM-PDPWPKBSSA-N
• XLogP: 4.56
• TPSA: 169.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The IUPAC name of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide (CID 23817885) is N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The canonical SMILES for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2cccc(NC(=O)Cc3c[nH]c4ccccc34)c2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is JAXPZXXCFCOGJM-PDPWPKBSSA-N. The full InChI is InChI=1S/C36H37N5O7/c1-23(7-4-13-34(44)39-16-6-10-28(39)22-42)36(46)30-19-27(41(47)48)14-15-32(30)40(35(36)45)21-24-8-5-9-26(17-24)38-33(43)18-25-20-37-31-12-3-2-11-29(25)31/h2-5,7-9,11-12,14-15,17,19-20,23,28,37,42,46H,6,10,13,16,18,21-22H2,1H3,(H,38,43)/b7-4+/t23-,28+,36+/m1/s1.

What are the key properties of N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide?

N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 651.72 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23817885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).