1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one

C42H36N6O6 — CID 23958064

About 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (PubChem CID 23958064) has the molecular formula C42H36N6O6 and a molecular weight of 720.79 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
• PubChem CID: 23958064
• Molecular Formula: C42H36N6O6
• Molecular Weight: 720.79 g/mol
• Exact Mass: 720.27
• IUPAC Name: 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
• SMILES: C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[C@@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C42H36N6O6/c1-27(9-5-6-22-45-25-36(43-44-45)34(26-49)29-10-3-2-4-11-29)42(52)35-23-32(48(53)54)20-21-37(35)46(41(42)51)24-28-16-18-31(19-17-28)47-38-15-8-13-30-12-7-14-33(39(30)38)40(47)50/h2-5,7-21,23,25,27,34,49,52H,6,22,24,26H2,1H3/b9-5+/t27-,34?,42+/m1/s1
• InChIKey: RHGXGIYZLZUVSB-HCPYWPAFSA-N
• XLogP: 6.77
• TPSA: 154.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.79
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (CID 23958064) is 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is C[C@H](/C=C/CCn1cc(C(CO)c2ccccc2)nn1)[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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The InChIKey is RHGXGIYZLZUVSB-HCPYWPAFSA-N. The full InChI is InChI=1S/C42H36N6O6/c1-27(9-5-6-22-45-25-36(43-44-45)34(26-49)29-10-3-2-4-11-29)42(52)35-23-32(48(53)54)20-21-37(35)46(41(42)51)24-28-16-18-31(19-17-28)47-38-15-8-13-30-12-7-14-33(39(30)38)40(47)50/h2-5,7-21,23,25,27,34,49,52H,6,22,24,26H2,1H3/b9-5+/t27-,34?,42+/m1/s1.

What are the key properties of 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one has a molecular weight of 720.79 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]hex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 23958064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).