4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide

C36H44ClFN6O2 — CID 118550332

IUPAC4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCNCC1
InChIInChI=1S/C36H44ClFN6O2/c37-29-8-10-31(11-9-29)46-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(38)24-27)26-44(33)17-3-14-41-35(45)36(39)12-15-40-16-13-36/h1-2,4-11,24,26,40H,3,12-23,25,39H2,(H,41,45)
InChIKeyKKTZREBOZVWCPB-UHFFFAOYSA-N
MW647.24 g/mol
LogP4.88
Rot. Bonds12

About 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118550332) has the molecular formula C36H44ClFN6O2 and a molecular weight of 647.24 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID118550332
Molecular FormulaC36H44ClFN6O2
Molecular Weight647.24 g/mol
Exact Mass646.32
IUPAC Name4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCNCC1
InChIInChI=1S/C36H44ClFN6O2/c37-29-8-10-31(11-9-29)46-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(38)24-27)26-44(33)17-3-14-41-35(45)36(39)12-15-40-16-13-36/h1-2,4-11,24,26,40H,3,12-23,25,39H2,(H,41,45)
InChIKeyKKTZREBOZVWCPB-UHFFFAOYSA-N
XLogP4.88
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.24
LogP ≤ 54.88
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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Related Compounds

Pan-RAS-IN-1
CID 102004330
2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
CID 44534139
1-[2-(4-chlorophenoxy)ethyl]-N-[phenyl(quinolin-2-yl)methyl]piperidine-4-carboxamide
CID 46948417
1-[2-(4-chlorophenoxy)ethyl]-N-[(4-fluorophenyl)-quinolin-2-ylmethyl]piperidine-4-carboxamide
CID 49791201
4-(3-(4-(4-fluorobenzyloxy)phenyl)acrylamido)-N-(2-(5-fluoro-1H-indol-3-yl)ethyl)piperidine-4-carboxamide
CID 5811220
2-(4-chlorophenoxy)-N-[2-(1H-indol-1-yl)ethyl]-2-methylpropanamide
CID 3514289
2-(4-Chlorophenoxy)-N'-[(Z)-{1-[2-(morpholin-4-YL)-2-oxoethyl]-1H-indol-3-YL}methylidene]acetohydrazide
CID 21215908
2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4986460
2-[[2-(4-chlorophenoxy)acetyl]-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5093469
2-(4-Chlorophenoxy)-1-{8',9'-dimethyl-5'H-spiro[piperidine-4,4'-pyrrolo[1,2-A]quinoxalin]-1-YL}ethan-1-one
CID 53058180
5-[2-(4-Chlorophenoxy)acetamido]-1-[(2,5-dimethylphenyl)methyl]-N-[2-(pyridin-2-YL)ethyl]-1H-indole-2-carboxamide
CID 83276302
2-(3-chlorophenoxy)-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]acetamide
CID 132453065

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide (CID 118550332) is 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is KKTZREBOZVWCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN6O2/c37-29-8-10-31(11-9-29)46-23-22-42-18-20-43(21-19-42)25-28-5-2-7-33-34(28)32(27-4-1-6-30(38)24-27)26-44(33)17-3-14-41-35(45)36(39)12-15-40-16-13-36/h1-2,4-11,24,26,40H,3,12-23,25,39H2,(H,41,45).
What are the key properties of 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 647.24 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118550332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).