1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H19IN2O — CID 122679632

IUPAC1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([123I])cc1
InChIInChI=1S/C20H19IN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-4
InChIKeyHQVPJIIBDVMIGP-SAZYBDBJSA-N
MW426.29 g/mol
LogP4.47
Rot. Bonds1

About 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 122679632) has the molecular formula C20H19IN2O and a molecular weight of 426.29 g/mol. Its IUPAC name is 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID122679632
Molecular FormulaC20H19IN2O
Molecular Weight426.29 g/mol
Exact Mass426.06
IUPAC Name1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([123I])cc1
InChIInChI=1S/C20H19IN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-4
InChIKeyHQVPJIIBDVMIGP-SAZYBDBJSA-N
XLogP4.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 122679632) is 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is CC(=O)N1N=C2c3cc(C)ccc3CC[C@H]2[C@H]1c1ccc([123I])cc1.
What is the InChIKey of 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is HQVPJIIBDVMIGP-SAZYBDBJSA-N. The full InChI is InChI=1S/C20H19IN2O/c1-12-3-4-14-7-10-17-19(18(14)11-12)22-23(13(2)24)20(17)15-5-8-16(21)9-6-15/h3-6,8-9,11,17,20H,7,10H2,1-2H3/t17-,20-/m1/s1/i21-4.
What are the key properties of 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 426.29 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS)-3-(4-iodophenyl)-8-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 122679632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).