3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one

C15H18INO — CID 135038285

IUPAC3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one
SMILESCC(C)(C)C1=C(I)C(=O)C23CCCC2=CC=CN13
InChIInChI=1S/C15H18INO/c1-14(2,3)12-11(16)13(18)15-8-4-6-10(15)7-5-9-17(12)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyDGRMGLITBDCFRK-UHFFFAOYSA-N
MW355.22 g/mol
LogP3.94
Rot. Bonds

About 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one

3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one (PubChem CID 135038285) has the molecular formula C15H18INO and a molecular weight of 355.22 g/mol. Its IUPAC name is 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one
PubChem CID135038285
Molecular FormulaC15H18INO
Molecular Weight355.22 g/mol
Exact Mass355.04
IUPAC Name3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one
SMILESCC(C)(C)C1=C(I)C(=O)C23CCCC2=CC=CN13
InChIInChI=1S/C15H18INO/c1-14(2,3)12-11(16)13(18)15-8-4-6-10(15)7-5-9-17(12)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyDGRMGLITBDCFRK-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one?
The IUPAC name of 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one (CID 135038285) is 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one.
What is the SMILES notation for 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one?
The canonical SMILES for 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one is CC(C)(C)C1=C(I)C(=O)C23CCCC2=CC=CN13.
What is the InChIKey of 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one?
The InChIKey is DGRMGLITBDCFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO/c1-14(2,3)12-11(16)13(18)15-8-4-6-10(15)7-5-9-17(12)15/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one?
3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one has a molecular weight of 355.22 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-iodo-9,10-dihydro-8H-cyclopenta[h]indolizin-1-one is sourced from PubChem (CID 135038285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).