(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one

C20H17NO2 — CID 135033148

IUPAC(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one
SMILESC[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#CCCO
InChIInChI=1S/C20H17NO2/c1-20-16(11-6-7-13-22)14-8-3-5-12-18(14)21(20)19(23)15-9-2-4-10-17(15)20/h2-5,8-10,12,16,22H,7,13H2,1H3/t16-,20+/m0/s1
InChIKeyRLAMBJRRLHALPS-OXJNMPFZSA-N
MW303.36 g/mol
LogP3.05
Rot. Bonds1

About (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one

(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one (PubChem CID 135033148) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one.

Molecular Properties

Compound Name(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one
PubChem CID135033148
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one
SMILESC[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#CCCO
InChIInChI=1S/C20H17NO2/c1-20-16(11-6-7-13-22)14-8-3-5-12-18(14)21(20)19(23)15-9-2-4-10-17(15)20/h2-5,8-10,12,16,22H,7,13H2,1H3/t16-,20+/m0/s1
InChIKeyRLAMBJRRLHALPS-OXJNMPFZSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one with MolForge

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Related Compounds

(10bR)-10b-diethoxyphosphorylisoindolo[2,1-a]indole-6,11-dione
CID 139190904
(10bR,11S)-10b-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-11H-isoindolo[2,1-a]indole-11-carbonitrile
CID 134954141
3-[2-(4-hydroxybut-1-ynyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836768
(10bR,11S)-6-oxo-10b-(3-phenylmethoxypropyl)-11H-isoindolo[2,1-a]indole-11-carbonitrile
CID 134954136
acetic acid;(10bS)-10b,11-dimethylisoindolo[2,1-a]indol-11-id-6-one;palladium
CID 146166147
11-hydroxy-5,11-dimethylbenzo[c][1]benzazepin-6-one
CID 14203513
(6aR)-6a-hydroxyisoindolo[2,1-a][3,1]benzoxazine-5,11-dione
CID 710315
4-(aminomethyl)-3,3-dimethyl-2-phenyl-4H-isoquinolin-1-one
CID 11778428
1-methyl-6,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2,4,7,9,11,15,17,19-octaen-14-one
CID 56925856
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
2-(dimethylamino)-3-hydroxy-3-methylisoindol-1-one
CID 11195097
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318

Frequently Asked Questions

What is the IUPAC name of (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one?
The IUPAC name of (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one (CID 135033148) is (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one.
What is the SMILES notation for (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one?
The canonical SMILES for (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one is C[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#CCCO.
What is the InChIKey of (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one?
The InChIKey is RLAMBJRRLHALPS-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H17NO2/c1-20-16(11-6-7-13-22)14-8-3-5-12-18(14)21(20)19(23)15-9-2-4-10-17(15)20/h2-5,8-10,12,16,22H,7,13H2,1H3/t16-,20+/m0/s1.
What are the key properties of (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one?
(10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one has a molecular weight of 303.36 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,11S)-11-(4-hydroxybut-1-ynyl)-10b-methyl-11H-isoindolo[2,1-a]indol-6-one is sourced from PubChem (CID 135033148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).