1-[4-[[(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]benzo[cd]indol-2-one

C37H34N4O7 — CID 23985961

About 1-[4-[[(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]benzo[cd]indol-2-one

1-[4-[[(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]benzo[cd]indol-2-one (PubChem CID 23985961) has the molecular formula C37H34N4O7 and a molecular weight of 646.70 g/mol. Its IUPAC name is 1-[4-[[(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]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-[4-[[(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]benzo[cd]indol-2-one
• PubChem CID: 23985961
• Molecular Formula: C37H34N4O7
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.24
• IUPAC Name: 1-[4-[[(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]benzo[cd]indol-2-one
• SMILES: C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C37H34N4O7/c1-23(6-2-12-33(43)38-19-5-9-28(38)22-42)37(46)30-20-27(41(47)48)17-18-31(30)39(36(37)45)21-24-13-15-26(16-14-24)40-32-11-4-8-25-7-3-10-29(34(25)32)35(40)44/h2-4,6-8,10-11,13-18,20,23,28,42,46H,5,9,12,19,21-22H2,1H3/b6-2+/t23-,28+,37+/m1/s1
• InChIKey: VOUMFJLASCXBRP-NXAURUBHSA-N
• XLogP: 5.34
• TPSA: 144.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 1-[4-[[(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]benzo[cd]indol-2-one?

The IUPAC name of 1-[4-[[(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]benzo[cd]indol-2-one (CID 23985961) is 1-[4-[[(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]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[4-[[(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]benzo[cd]indol-2-one?

The canonical SMILES for 1-[4-[[(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]benzo[cd]indol-2-one is C[C@H](/C=C/CC(=O)N1CCC[C@H]1CO)[C@@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 1-[4-[[(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]benzo[cd]indol-2-one?

The InChIKey is VOUMFJLASCXBRP-NXAURUBHSA-N. The full InChI is InChI=1S/C37H34N4O7/c1-23(6-2-12-33(43)38-19-5-9-28(38)22-42)37(46)30-20-27(41(47)48)17-18-31(30)39(36(37)45)21-24-13-15-26(16-14-24)40-32-11-4-8-25-7-3-10-29(34(25)32)35(40)44/h2-4,6-8,10-11,13-18,20,23,28,42,46H,5,9,12,19,21-22H2,1H3/b6-2+/t23-,28+,37+/m1/s1.

What are the key properties of 1-[4-[[(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]benzo[cd]indol-2-one?

1-[4-[[(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]benzo[cd]indol-2-one has a molecular weight of 646.70 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(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]benzo[cd]indol-2-one is sourced from PubChem (CID 23985961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).