2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione

C24H26N2O3 — CID 54115001

IUPAC2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C24H26N2O3/c27-22-9-5-8-16-17-12-15-25(21(17)11-10-18(16)22)13-3-4-14-26-23(28)19-6-1-2-7-20(19)24(26)29/h1-2,5-9,17,21,27H,3-4,10-15H2/t17-,21+/m0/s1
InChIKeyNJSQYIRTFPFJQN-LAUBAEHRSA-N
MW390.48 g/mol
LogP3.57
Rot. Bonds5

About 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione

2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione (PubChem CID 54115001) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione
PubChem CID54115001
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIInChI=1S/C24H26N2O3/c27-22-9-5-8-16-17-12-15-25(21(17)11-10-18(16)22)13-3-4-14-26-23(28)19-6-1-2-7-20(19)24(26)29/h1-2,5-9,17,21,27H,3-4,10-15H2/t17-,21+/m0/s1
InChIKeyNJSQYIRTFPFJQN-LAUBAEHRSA-N
XLogP3.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione with MolForge

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Related Compounds

[(3aS,9bR)-3-[4-(3-oxo-1H-isoindol-2-yl)butyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
CID 154314465
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 67853016
3-(2-hydroxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 77155516
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853015
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
[(3aS,9bR)-3-[6-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)hexyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl]methyl-methylcarbamic acid
CID 154302153
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-[3-(hydroxymethyl)-2-methylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 131219720
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
CID 67780162
(3aS,9bS)-3-ethyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-6,7-diol
CID 66630060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione (CID 54115001) is 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CC[C@H]2c3cccc(O)c3CC[C@H]21.
What is the InChIKey of 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione?
The InChIKey is NJSQYIRTFPFJQN-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22-9-5-8-16-17-12-15-25(21(17)11-10-18(16)22)13-3-4-14-26-23(28)19-6-1-2-7-20(19)24(26)29/h1-2,5-9,17,21,27H,3-4,10-15H2/t17-,21+/m0/s1.
What are the key properties of 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione?
2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione has a molecular weight of 390.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,9bS)-6-hydroxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 54115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).