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

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

1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (PubChem CID 23985789) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name	1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
PubChem CID	23985789
Molecular Formula	C36H33N5O4
Molecular Weight	599.69 g/mol
Exact Mass	599.25
IUPAC Name	1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
SMILES	C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccccc21
InChI	InChI=1S/C36H33N5O4/c1-24(8-4-5-20-39-23-27(19-21-42)37-38-39)36(45)30-12-2-3-13-31(30)40(35(36)44)22-25-15-17-28(18-16-25)41-32-14-7-10-26-9-6-11-29(33(26)32)34(41)43/h2-4,6-18,23-24,42,45H,5,19-22H2,1H3/b8-4+/t24-,36+/m0/s1
InChIKey	FBKDVCCRGQKKHA-XEJHGUDCSA-N
XLogP	5.28
TPSA	111.79 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The IUPAC name of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (CID 23985789) is 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one.

What is the SMILES notation for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The canonical SMILES for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)N(Cc2ccc(N3C(=O)c4cccc5cccc3c45)cc2)c2ccccc21.

What is the InChIKey of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

The InChIKey is FBKDVCCRGQKKHA-XEJHGUDCSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(8-4-5-20-39-23-27(19-21-42)37-38-39)36(45)30-12-2-3-13-31(30)40(35(36)44)22-25-15-17-28(18-16-25)41-32-14-7-10-26-9-6-11-29(33(26)32)34(41)43/h2-4,6-18,23-24,42,45H,5,19-22H2,1H3/b8-4+/t24-,36+/m0/s1.

What are the key properties of 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?

1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one has a molecular weight of 599.69 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 23985789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).