4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one

C28H25FN4O2 — CID 155564851

IUPAC4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2=NNC3C(=O)N(CCc4c[nH]c5ccccc45)C(c4cccc(F)c4)C23)c1
InChIInChI=1S/C28H25FN4O2/c1-35-21-9-5-6-17(15-21)25-24-26(32-31-25)28(34)33(27(24)18-7-4-8-20(29)14-18)13-12-19-16-30-23-11-3-2-10-22(19)23/h2-11,14-16,24,26-27,30,32H,12-13H2,1H3
InChIKeyIWTAWIHCKXTYMC-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.43
Rot. Bonds6

About 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one

4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 155564851) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID155564851
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2=NNC3C(=O)N(CCc4c[nH]c5ccccc45)C(c4cccc(F)c4)C23)c1
InChIInChI=1S/C28H25FN4O2/c1-35-21-9-5-6-17(15-21)25-24-26(32-31-25)28(34)33(27(24)18-7-4-8-20(29)14-18)13-12-19-16-30-23-11-3-2-10-22(19)23/h2-11,14-16,24,26-27,30,32H,12-13H2,1H3
InChIKeyIWTAWIHCKXTYMC-UHFFFAOYSA-N
XLogP4.43
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one (CID 155564851) is 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one is COc1cccc(C2=NNC3C(=O)N(CCc4c[nH]c5ccccc45)C(c4cccc(F)c4)C23)c1.
What is the InChIKey of 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IWTAWIHCKXTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-35-21-9-5-6-17(15-21)25-24-26(32-31-25)28(34)33(27(24)18-7-4-8-20(29)14-18)13-12-19-16-30-23-11-3-2-10-22(19)23/h2-11,14-16,24,26-27,30,32H,12-13H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one?
4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 468.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1,3a,4,6a-tetrahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 155564851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).