(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione

C21H18N2O2 — CID 155882860

IUPAC(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1[C@H]2[C@H](C[C@@H]2c2ccc3cc[nH]c3c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H18N2O2/c24-20-17-11-16(15-7-6-14-8-9-22-18(14)10-15)19(17)21(25)23(20)12-13-4-2-1-3-5-13/h1-10,16-17,19,22H,11-12H2/t16-,17+,19-/m1/s1
InChIKeyUDQBWRTYQRMNID-ZIFCJYIRSA-N
MW330.39 g/mol
LogP3.46
Rot. Bonds3

About (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione

(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione (PubChem CID 155882860) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione
PubChem CID155882860
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione
SMILESO=C1[C@H]2[C@H](C[C@@H]2c2ccc3cc[nH]c3c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H18N2O2/c24-20-17-11-16(15-7-6-14-8-9-22-18(14)10-15)19(17)21(25)23(20)12-13-4-2-1-3-5-13/h1-10,16-17,19,22H,11-12H2/t16-,17+,19-/m1/s1
InChIKeyUDQBWRTYQRMNID-ZIFCJYIRSA-N
XLogP3.46
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione (CID 155882860) is (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione is O=C1[C@H]2[C@H](C[C@@H]2c2ccc3cc[nH]c3c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is UDQBWRTYQRMNID-ZIFCJYIRSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-20-17-11-16(15-7-6-14-8-9-22-18(14)10-15)19(17)21(25)23(20)12-13-4-2-1-3-5-13/h1-10,16-17,19,22H,11-12H2/t16-,17+,19-/m1/s1.
What are the key properties of (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione?
(1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-benzyl-6-(1H-indol-6-yl)-3-azabicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 155882860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).