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

C28H31FN4O — CID 118354901

IUPAC1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CN(C(=O)CCc2ccc(F)cc2)C(C)(C)C1
InChIInChI=1S/C28H31FN4O/c1-19-12-23-13-22(24-15-30-31-16-24)7-10-26(23)32(19)17-21-14-28(2,3)33(18-21)27(34)11-6-20-4-8-25(29)9-5-20/h4-5,7-10,12-13,15-16,21H,6,11,14,17-18H2,1-3H3,(H,30,31)
InChIKeyOVHQFEZHPMIFTO-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.74
Rot. Bonds6

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

1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 118354901) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID118354901
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CN(C(=O)CCc2ccc(F)cc2)C(C)(C)C1
InChIInChI=1S/C28H31FN4O/c1-19-12-23-13-22(24-15-30-31-16-24)7-10-26(23)32(19)17-21-14-28(2,3)33(18-21)27(34)11-6-20-4-8-25(29)9-5-20/h4-5,7-10,12-13,15-16,21H,6,11,14,17-18H2,1-3H3,(H,30,31)
InChIKeyOVHQFEZHPMIFTO-UHFFFAOYSA-N
XLogP5.74
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 118354901) is 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is Cc1cc2cc(-c3cn[nH]c3)ccc2n1CC1CN(C(=O)CCc2ccc(F)cc2)C(C)(C)C1.
What is the InChIKey of 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is OVHQFEZHPMIFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-19-12-23-13-22(24-15-30-31-16-24)7-10-26(23)32(19)17-21-14-28(2,3)33(18-21)27(34)11-6-20-4-8-25(29)9-5-20/h4-5,7-10,12-13,15-16,21H,6,11,14,17-18H2,1-3H3,(H,30,31).
What are the key properties of 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 458.58 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[[2-methyl-5-(1H-pyrazol-4-yl)indol-1-yl]methyl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 118354901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).