(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione

C22H18N2O3 — CID 102059258

IUPAC(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H18N2O3/c1-12(25)15-11-17-18(14-9-5-6-10-16(14)23-17)20-19(15)21(26)24(22(20)27)13-7-3-2-4-8-13/h2-10,15,19-20,23H,11H2,1H3/t15-,19-,20+/m0/s1
InChIKeyLOVGNKFBIPMQCG-RYGJVYDSSA-N
MW358.40 g/mol
LogP3.20
Rot. Bonds2

About (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione

(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (PubChem CID 102059258) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID102059258
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C22H18N2O3/c1-12(25)15-11-17-18(14-9-5-6-10-16(14)23-17)20-19(15)21(26)24(22(20)27)13-7-3-2-4-8-13/h2-10,15,19-20,23H,11H2,1H3/t15-,19-,20+/m0/s1
InChIKeyLOVGNKFBIPMQCG-RYGJVYDSSA-N
XLogP3.20
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione 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,4R,10cR)-1,3-dioxo-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-4-carboxylate
CID 15632888
(3aR,4R,5S,10bR)-5-methyl-2-phenyl-4-propan-2-yl-4,5,10,10b-tetrahydro-3aH-pyrrolo[3,4-a]carbazole-1,3-dione
CID 10022168
(3aR,5R,10cR)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 14381905
(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 102059616
(2R,6R,7R,12R)-4-phenyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
CID 10406844
(3R,4R)-4-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid
CID 838888
1-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 130233348
(3S)-1-phenyl-3-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-3H-indol-2-one
CID 98289203
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(15R)-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 904562
2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole-1-carboxylic acid
CID 12627214
15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
CID 19791526

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The IUPAC name of (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (CID 102059258) is (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.
What is the SMILES notation for (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The canonical SMILES for (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is CC(=O)[C@@H]1Cc2[nH]c3ccccc3c2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The InChIKey is LOVGNKFBIPMQCG-RYGJVYDSSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-12(25)15-11-17-18(14-9-5-6-10-16(14)23-17)20-19(15)21(26)24(22(20)27)13-7-3-2-4-8-13/h2-10,15,19-20,23H,11H2,1H3/t15-,19-,20+/m0/s1.
What are the key properties of (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
(3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione has a molecular weight of 358.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,10cS)-4-acetyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is sourced from PubChem (CID 102059258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).