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

C24H17NO — CID 134962677

IUPAC(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one
SMILESC[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#Cc1ccccc1
InChIInChI=1S/C24H17NO/c1-24-20-13-7-5-12-19(20)23(26)25(24)22-14-8-6-11-18(22)21(24)16-15-17-9-3-2-4-10-17/h2-14,21H,1H3/t21-,24-/m0/s1
InChIKeyQMMJTPKOOHVYRP-URXFXBBRSA-N
MW335.41 g/mol
LogP4.71
Rot. Bonds

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

(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one (PubChem CID 134962677) has the molecular formula C24H17NO and a molecular weight of 335.41 g/mol. Its IUPAC name is (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one.

Molecular Properties

Compound Name(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one
PubChem CID134962677
Molecular FormulaC24H17NO
Molecular Weight335.41 g/mol
Exact Mass335.13
IUPAC Name(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one
SMILESC[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#Cc1ccccc1
InChIInChI=1S/C24H17NO/c1-24-20-13-7-5-12-19(20)23(26)25(24)22-14-8-6-11-18(22)21(24)16-15-17-9-3-2-4-10-17/h2-14,21H,1H3/t21-,24-/m0/s1
InChIKeyQMMJTPKOOHVYRP-URXFXBBRSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one?
The IUPAC name of (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one (CID 134962677) is (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one.
What is the SMILES notation for (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one?
The canonical SMILES for (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one is C[C@@]12c3ccccc3C(=O)N1c1ccccc1[C@@H]2C#Cc1ccccc1.
What is the InChIKey of (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one?
The InChIKey is QMMJTPKOOHVYRP-URXFXBBRSA-N. The full InChI is InChI=1S/C24H17NO/c1-24-20-13-7-5-12-19(20)23(26)25(24)22-14-8-6-11-18(22)21(24)16-15-17-9-3-2-4-10-17/h2-14,21H,1H3/t21-,24-/m0/s1.
What are the key properties of (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one?
(10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one has a molecular weight of 335.41 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR,11S)-10b-methyl-11-(2-phenylethynyl)-11H-isoindolo[2,1-a]indol-6-one is sourced from PubChem (CID 134962677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).