N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide

C33H37FN4O2S — CID 20694490

IUPACN-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c21
InChIInChI=1S/C33H37FN4O2S/c1-23(39)35-13-17-37-16-11-26-3-2-4-30(32(26)37)33(40)38-20-28(31(21-38)27-12-18-41-22-27)19-36-14-9-25(10-15-36)24-5-7-29(34)8-6-24/h2-8,11-12,16,18,22,25,28,31H,9-10,13-15,17,19-21H2,1H3,(H,35,39)
InChIKeyUQLIYYHSSSXSGD-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.71
Rot. Bonds8

About N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide

N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide (PubChem CID 20694490) has the molecular formula C33H37FN4O2S and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide
PubChem CID20694490
Molecular FormulaC33H37FN4O2S
Molecular Weight572.75 g/mol
Exact Mass572.26
IUPAC NameN-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c21
InChIInChI=1S/C33H37FN4O2S/c1-23(39)35-13-17-37-16-11-26-3-2-4-30(32(26)37)33(40)38-20-28(31(21-38)27-12-18-41-22-27)19-36-14-9-25(10-15-36)24-5-7-29(34)8-6-24/h2-8,11-12,16,18,22,25,28,31H,9-10,13-15,17,19-21H2,1H3,(H,35,39)
InChIKeyUQLIYYHSSSXSGD-UHFFFAOYSA-N
XLogP5.71
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide (CID 20694490) is N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide is CC(=O)NCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c21.
What is the InChIKey of N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide?
The InChIKey is UQLIYYHSSSXSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O2S/c1-23(39)35-13-17-37-16-11-26-3-2-4-30(32(26)37)33(40)38-20-28(31(21-38)27-12-18-41-22-27)19-36-14-9-25(10-15-36)24-5-7-29(34)8-6-24/h2-8,11-12,16,18,22,25,28,31H,9-10,13-15,17,19-21H2,1H3,(H,35,39).
What are the key properties of N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide?
N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide has a molecular weight of 572.75 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]ethyl]acetamide is sourced from PubChem (CID 20694490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).