1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one

C38H37N3O6 — CID 23930200

About 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one

1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (PubChem CID 23930200) has the molecular formula C38H37N3O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
• PubChem CID: 23930200
• Molecular Formula: C38H37N3O6
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.27
• IUPAC Name: 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
• SMILES: COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1cccc(N2C(=O)c3cccc4cccc2c34)c1
• InChI: InChI=1S/C38H37N3O6/c1-24(8-3-16-34(43)39-19-7-13-28(39)23-42)38(46)31-21-29(47-2)17-18-32(31)40(37(38)45)22-25-9-4-12-27(20-25)41-33-15-6-11-26-10-5-14-30(35(26)33)36(41)44/h3-6,8-12,14-15,17-18,20-21,24,28,42,46H,7,13,16,19,22-23H2,1-2H3/b8-3+/t24-,28-,38+/m0/s1
• InChIKey: VVSGYEISHICIIO-JTXSUAGPSA-N
• XLogP: 5.44
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The IUPAC name of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (CID 23930200) is 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The canonical SMILES for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is COc1ccc2c(c1)[C@](O)([C@@H](C)/C=C/CC(=O)N1CCC[C@H]1CO)C(=O)N2Cc1cccc(N2C(=O)c3cccc4cccc2c34)c1.

What is the InChIKey of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The InChIKey is VVSGYEISHICIIO-JTXSUAGPSA-N. The full InChI is InChI=1S/C38H37N3O6/c1-24(8-3-16-34(43)39-19-7-13-28(39)23-42)38(46)31-21-29(47-2)17-18-32(31)40(37(38)45)22-25-9-4-12-27(20-25)41-33-15-6-11-26-10-5-14-30(35(26)33)36(41)44/h3-6,8-12,14-15,17-18,20-21,24,28,42,46H,7,13,16,19,22-23H2,1-2H3/b8-3+/t24-,28-,38+/m0/s1.

What are the key properties of 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one has a molecular weight of 631.73 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 23930200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).