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

C18H21N3O2 — CID 11872765

IUPAC(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCN(C)CCN1C(=O)[C@H]2CCc3[nH]c4ccccc4c3[C@H]2C1=O
InChIInChI=1S/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyNRZQDZVEMNHFBV-LRDDRELGSA-N
MW311.38 g/mol
LogP1.74
Rot. Bonds3

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

(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (PubChem CID 11872765) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.

Molecular Properties

Compound Name(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID11872765
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCN(C)CCN1C(=O)[C@H]2CCc3[nH]c4ccccc4c3[C@H]2C1=O
InChIInChI=1S/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/t12-,16-/m0/s1
InChIKeyNRZQDZVEMNHFBV-LRDDRELGSA-N
XLogP1.74
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The IUPAC name of (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione (CID 11872765) is (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione.
What is the SMILES notation for (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The canonical SMILES for (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is CN(C)CCN1C(=O)[C@H]2CCc3[nH]c4ccccc4c3[C@H]2C1=O.
What is the InChIKey of (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
The InChIKey is NRZQDZVEMNHFBV-LRDDRELGSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione?
(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione is sourced from PubChem (CID 11872765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).