[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone

C29H30FN3OS — CID 18364847

IUPAC[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H30FN3OS/c30-25-7-5-20(6-8-25)21-9-12-32(13-10-21)16-24-17-33(18-26(24)23-11-14-35-19-23)29(34)28-15-22-3-1-2-4-27(22)31-28/h1-8,11,14-15,19,21,24,26,31H,9-10,12-13,16-18H2
InChIKeyDTPFTSJPLKLFMN-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.10
Rot. Bonds5

About [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone

[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 18364847) has the molecular formula C29H30FN3OS and a molecular weight of 487.64 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
PubChem CID18364847
Molecular FormulaC29H30FN3OS
Molecular Weight487.64 g/mol
Exact Mass487.21
IUPAC Name[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H30FN3OS/c30-25-7-5-20(6-8-25)21-9-12-32(13-10-21)16-24-17-33(18-26(24)23-11-14-35-19-23)29(34)28-15-22-3-1-2-4-27(22)31-28/h1-8,11,14-15,19,21,24,26,31H,9-10,12-13,16-18H2
InChIKeyDTPFTSJPLKLFMN-UHFFFAOYSA-N
XLogP6.10
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone (CID 18364847) is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is DTPFTSJPLKLFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3OS/c30-25-7-5-20(6-8-25)21-9-12-32(13-10-21)16-24-17-33(18-26(24)23-11-14-35-19-23)29(34)28-15-22-3-1-2-4-27(22)31-28/h1-8,11,14-15,19,21,24,26,31H,9-10,12-13,16-18H2.
What are the key properties of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone?
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 487.64 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 18364847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).