1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

C20H19IN2O2 — CID 2855457

IUPAC1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1
InChIInChI=1S/C20H19IN2O2/c1-12(24)23-20(14-4-3-5-15(21)10-14)18-8-6-13-11-16(25-2)7-9-17(13)19(18)22-23/h3-5,7,9-11,18,20H,6,8H2,1-2H3
InChIKeyNDLXUNDYJMHUIG-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.17
Rot. Bonds2

About 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone

1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (PubChem CID 2855457) has the molecular formula C20H19IN2O2 and a molecular weight of 446.29 g/mol. Its IUPAC name is 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
PubChem CID2855457
Molecular FormulaC20H19IN2O2
Molecular Weight446.29 g/mol
Exact Mass446.05
IUPAC Name1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1
InChIInChI=1S/C20H19IN2O2/c1-12(24)23-20(14-4-3-5-15(21)10-14)18-8-6-13-11-16(25-2)7-9-17(13)19(18)22-23/h3-5,7,9-11,18,20H,6,8H2,1-2H3
InChIKeyNDLXUNDYJMHUIG-UHFFFAOYSA-N
XLogP4.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The IUPAC name of 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone (CID 2855457) is 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1.
What is the InChIKey of 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
The InChIKey is NDLXUNDYJMHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O2/c1-12(24)23-20(14-4-3-5-15(21)10-14)18-8-6-13-11-16(25-2)7-9-17(13)19(18)22-23/h3-5,7,9-11,18,20H,6,8H2,1-2H3.
What are the key properties of 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone?
1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone has a molecular weight of 446.29 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-iodophenyl)-7-methoxy-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanone is sourced from PubChem (CID 2855457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).