(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one

C21H21N3O — CID 132550370

IUPAC(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCc1cccc2c1[C@]1(c3c[nH]c4ccccc34)CC(=O)N(C)[C@@H]1N2C
InChIInChI=1S/C21H21N3O/c1-13-7-6-10-17-19(13)21(11-18(25)24(3)20(21)23(17)2)15-12-22-16-9-5-4-8-14(15)16/h4-10,12,20,22H,11H2,1-3H3/t20-,21+/m0/s1
InChIKeyREKXBHOOCXBHDT-LEWJYISDSA-N
MW331.42 g/mol
LogP3.40
Rot. Bonds1

About (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one

(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (PubChem CID 132550370) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
PubChem CID132550370
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
SMILESCc1cccc2c1[C@]1(c3c[nH]c4ccccc34)CC(=O)N(C)[C@@H]1N2C
InChIInChI=1S/C21H21N3O/c1-13-7-6-10-17-19(13)21(11-18(25)24(3)20(21)23(17)2)15-12-22-16-9-5-4-8-14(15)16/h4-10,12,20,22H,11H2,1-3H3/t20-,21+/m0/s1
InChIKeyREKXBHOOCXBHDT-LEWJYISDSA-N
XLogP3.40
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3aS,8bR)-8b-(1H-indol-3-yl)-4-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 102233253
(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione
CID 90264288
4a-(1H-indol-3-yl)-6,8-dimethyl-2H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 576153
(9S)-7-(disulfanyl)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 144641295
9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 73086563
1-benzyl-3-hydroxy-3-(1H-indol-3-yl)-7-methylindol-2-one
CID 164523817
(1S,9R)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
CID 102443816
3-[1-(2-methylphenyl)piperidin-4-yl]-1H-indole
CID 91802123
3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
(3S)-5-chloro-3-hydroxy-3-(1H-indol-3-yl)-1-[(2-methylphenyl)methyl]indol-2-one
CID 7275526
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579153
[1-(1H-indol-3-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842664

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The IUPAC name of (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one (CID 132550370) is (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one.
What is the SMILES notation for (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The canonical SMILES for (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is Cc1cccc2c1[C@]1(c3c[nH]c4ccccc34)CC(=O)N(C)[C@@H]1N2C.
What is the InChIKey of (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
The InChIKey is REKXBHOOCXBHDT-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21N3O/c1-13-7-6-10-17-19(13)21(11-18(25)24(3)20(21)23(17)2)15-12-22-16-9-5-4-8-14(15)16/h4-10,12,20,22H,11H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one?
(3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-(1H-indol-3-yl)-3,4,8-trimethyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one is sourced from PubChem (CID 132550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).