3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C27H29FN4O — CID 118354839

IUPAC3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C27H29FN4O/c1-18-10-21(17-32(18)27(33)9-6-20-4-3-5-25(28)12-20)16-31-19(2)11-23-13-22(7-8-26(23)31)24-14-29-30-15-24/h3-5,7-8,11-15,18,21H,6,9-10,16-17H2,1-2H3,(H,29,30)
InChIKeySCJJCHVFJLJYIK-UHFFFAOYSA-N
MW444.55 g/mol
LogP5.35
Rot. Bonds6

About 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 118354839) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID118354839
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)CCc2cccc(F)c2)C1
InChIInChI=1S/C27H29FN4O/c1-18-10-21(17-32(18)27(33)9-6-20-4-3-5-25(28)12-20)16-31-19(2)11-23-13-22(7-8-26(23)31)24-14-29-30-15-24/h3-5,7-8,11-15,18,21H,6,9-10,16-17H2,1-2H3,(H,29,30)
InChIKeySCJJCHVFJLJYIK-UHFFFAOYSA-N
XLogP5.35
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 118354839) is 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is Cc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CC(C)N(C(=O)CCc2cccc(F)c2)C1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is SCJJCHVFJLJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O/c1-18-10-21(17-32(18)27(33)9-6-20-4-3-5-25(28)12-20)16-31-19(2)11-23-13-22(7-8-26(23)31)24-14-29-30-15-24/h3-5,7-8,11-15,18,21H,6,9-10,16-17H2,1-2H3,(H,29,30).
What are the key properties of 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 444.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[2-methyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 118354839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).