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

C36H33N5O4 — CID 23874350

IUPAC1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)c4cccc5cccc3c45)c2)c2ccccc21
InChIInChI=1S/C36H33N5O4/c1-24(9-4-5-19-39-23-27(18-20-42)37-38-39)36(45)30-15-2-3-16-31(30)40(35(36)44)22-25-10-6-13-28(21-25)41-32-17-8-12-26-11-7-14-29(33(26)32)34(41)43/h2-4,6-17,21,23-24,42,45H,5,18-20,22H2,1H3/b9-4+/t24-,36+/m1/s1
InChIKeySQQWXWIBUJMXHD-AQYGRVQPSA-N
MW599.69 g/mol
LogP5.28
Rot. Bonds10

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

1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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 23874350) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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 Name1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
PubChem CID23874350
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
SMILESC[C@H](/C=C/CCn1cc(CCO)nn1)[C@@]1(O)C(=O)N(Cc2cccc(N3C(=O)c4cccc5cccc3c45)c2)c2ccccc21
InChIInChI=1S/C36H33N5O4/c1-24(9-4-5-19-39-23-27(18-20-42)37-38-39)36(45)30-15-2-3-16-31(30)40(35(36)44)22-25-10-6-13-28(21-25)41-32-17-8-12-26-11-7-14-29(33(26)32)34(41)43/h2-4,6-17,21,23-24,42,45H,5,18-20,22H2,1H3/b9-4+/t24-,36+/m1/s1
InChIKeySQQWXWIBUJMXHD-AQYGRVQPSA-N
XLogP5.28
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one (CID 23874350) is 1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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(Cc2cccc(N3C(=O)c4cccc5cccc3c45)c2)c2ccccc21.
What is the InChIKey of 1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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 SQQWXWIBUJMXHD-AQYGRVQPSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24(9-4-5-19-39-23-27(18-20-42)37-38-39)36(45)30-15-2-3-16-31(30)40(35(36)44)22-25-10-6-13-28(21-25)41-32-17-8-12-26-11-7-14-29(33(26)32)34(41)43/h2-4,6-17,21,23-24,42,45H,5,18-20,22H2,1H3/b9-4+/t24-,36+/m1/s1.
What are the key properties of 1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one?
1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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-[3-[[(3S)-3-hydroxy-3-[(E,2R)-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 23874350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).