2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

C25H24FN3O2S — CID 67141483

IUPAC2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(S(C)(=O)=O)c2ccnc(N3CCc4ccccc4C3)c2n1Cc1cccc(F)c1
InChIInChI=1S/C25H24FN3O2S/c1-17-24(32(2,30)31)22-10-12-27-25(28-13-11-19-7-3-4-8-20(19)16-28)23(22)29(17)15-18-6-5-9-21(26)14-18/h3-10,12,14H,11,13,15-16H2,1-2H3
InChIKeyNVRZKZLCZFXEDB-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.50
Rot. Bonds4

About 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67141483) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID67141483
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1c(S(C)(=O)=O)c2ccnc(N3CCc4ccccc4C3)c2n1Cc1cccc(F)c1
InChIInChI=1S/C25H24FN3O2S/c1-17-24(32(2,30)31)22-10-12-27-25(28-13-11-19-7-3-4-8-20(19)16-28)23(22)29(17)15-18-6-5-9-21(26)14-18/h3-10,12,14H,11,13,15-16H2,1-2H3
InChIKeyNVRZKZLCZFXEDB-UHFFFAOYSA-N
XLogP4.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (CID 67141483) is 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is Cc1c(S(C)(=O)=O)c2ccnc(N3CCc4ccccc4C3)c2n1Cc1cccc(F)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NVRZKZLCZFXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-17-24(32(2,30)31)22-10-12-27-25(28-13-11-19-7-3-4-8-20(19)16-28)23(22)29(17)15-18-6-5-9-21(26)14-18/h3-10,12,14H,11,13,15-16H2,1-2H3.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 449.55 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-2-methyl-3-methylsulfonylpyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67141483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).