4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid

C37H44ClFN6O4 — CID 118541065

IUPAC4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
SMILESNC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C37H44ClFN6O4/c38-29-8-10-31(11-9-29)49-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(39)24-27)26-45(33)15-3-14-41-35(46)37(40)12-16-44(17-13-37)36(47)48/h1-2,4-11,24,26H,3,12-23,25,40H2,(H,41,46)(H,47,48)
InChIKeyKHDUZXZKEMBBLL-UHFFFAOYSA-N
MW691.25 g/mol
LogP5.28
Rot. Bonds12

About 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid

4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 118541065) has the molecular formula C37H44ClFN6O4 and a molecular weight of 691.25 g/mol. Its IUPAC name is 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID118541065
Molecular FormulaC37H44ClFN6O4
Molecular Weight691.25 g/mol
Exact Mass690.31
IUPAC Name4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid
SMILESNC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCN(C(=O)O)CC1
InChIInChI=1S/C37H44ClFN6O4/c38-29-8-10-31(11-9-29)49-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(39)24-27)26-45(33)15-3-14-41-35(46)37(40)12-16-44(17-13-37)36(47)48/h1-2,4-11,24,26H,3,12-23,25,40H2,(H,41,46)(H,47,48)
InChIKeyKHDUZXZKEMBBLL-UHFFFAOYSA-N
XLogP5.28
TPSA116.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.25
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid (CID 118541065) is 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid is NC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCN(C(=O)O)CC1.
What is the InChIKey of 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is KHDUZXZKEMBBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClFN6O4/c38-29-8-10-31(11-9-29)49-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(39)24-27)26-45(33)15-3-14-41-35(46)37(40)12-16-44(17-13-37)36(47)48/h1-2,4-11,24,26H,3,12-23,25,40H2,(H,41,46)(H,47,48).
What are the key properties of 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid?
4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 691.25 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118541065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).