1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

C23H21FN4OS — CID 11840864

IUPAC1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIInChI=1S/C23H21FN4OS/c1-27-13-12-25-23(27)30-14-20(29)28-22(16-6-9-17(24)10-7-16)19-11-8-15-4-2-3-5-18(15)21(19)26-28/h2-7,9-10,12-13,19,22H,8,11,14H2,1H3
InChIKeyTXRIETMMDVWDQS-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.20
Rot. Bonds4

About 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone

1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (PubChem CID 11840864) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
PubChem CID11840864
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
SMILESCn1ccnc1SCC(=O)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1
InChIInChI=1S/C23H21FN4OS/c1-27-13-12-25-23(27)30-14-20(29)28-22(16-6-9-17(24)10-7-16)19-11-8-15-4-2-3-5-18(15)21(19)26-28/h2-7,9-10,12-13,19,22H,8,11,14H2,1H3
InChIKeyTXRIETMMDVWDQS-UHFFFAOYSA-N
XLogP4.20
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone (CID 11840864) is 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is Cn1ccnc1SCC(=O)N1N=C2c3ccccc3CCC2C1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
The InChIKey is TXRIETMMDVWDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/c1-27-13-12-25-23(27)30-14-20(29)28-22(16-6-9-17(24)10-7-16)19-11-8-15-4-2-3-5-18(15)21(19)26-28/h2-7,9-10,12-13,19,22H,8,11,14H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone?
1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone has a molecular weight of 420.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 11840864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).