3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide

C27H33FN4O3 — CID 69387065

IUPAC3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(CCCCNC(=O)COCc2ccc(F)c(CCc3c[nH]c4ccccc34)c2)C1
InChIInChI=1S/C27H33FN4O3/c28-24-11-8-19(13-21(24)9-10-22-14-31-25-7-2-1-6-23(22)25)17-35-18-26(33)30-12-4-3-5-20-15-32(16-20)27(29)34/h1-2,6-8,11,13-14,20,31H,3-5,9-10,12,15-18H2,(H2,29,34)(H,30,33)
InChIKeyXZYJLYNJGRSHFU-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.91
Rot. Bonds12

About 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide

3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide (PubChem CID 69387065) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide
PubChem CID69387065
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide
SMILESNC(=O)N1CC(CCCCNC(=O)COCc2ccc(F)c(CCc3c[nH]c4ccccc34)c2)C1
InChIInChI=1S/C27H33FN4O3/c28-24-11-8-19(13-21(24)9-10-22-14-31-25-7-2-1-6-23(22)25)17-35-18-26(33)30-12-4-3-5-20-15-32(16-20)27(29)34/h1-2,6-8,11,13-14,20,31H,3-5,9-10,12,15-18H2,(H2,29,34)(H,30,33)
InChIKeyXZYJLYNJGRSHFU-UHFFFAOYSA-N
XLogP3.91
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methoxy]-N-[2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]ethyl]acetamide
CID 11952791
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 41427385
2-(3-fluoro-4-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17433243
2-(1H-indol-3-yl)-N'-(2-phenylmethoxyacetyl)acetohydrazide
CID 102603627
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 86992805
N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 109000531
N-[2-(4-chlorophenyl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 4796028
N-[4-(4-fluorophenoxy)butyl]-2-(1H-indol-3-yl)acetamide
CID 17405014
N-[5-(carbamothioylamino)pentyl]-2-[(4-fluorophenyl)methoxy]acetamide
CID 86609289
N-[3-(2-fluorophenyl)propyl]-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91954585
2-(4-ethylphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26710642

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide?
The IUPAC name of 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide (CID 69387065) is 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide is NC(=O)N1CC(CCCCNC(=O)COCc2ccc(F)c(CCc3c[nH]c4ccccc34)c2)C1.
What is the InChIKey of 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide?
The InChIKey is XZYJLYNJGRSHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c28-24-11-8-19(13-21(24)9-10-22-14-31-25-7-2-1-6-23(22)25)17-35-18-26(33)30-12-4-3-5-20-15-32(16-20)27(29)34/h1-2,6-8,11,13-14,20,31H,3-5,9-10,12,15-18H2,(H2,29,34)(H,30,33).
What are the key properties of 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide?
3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[[4-fluoro-3-[2-(1H-indol-3-yl)ethyl]phenyl]methoxy]acetyl]amino]butyl]azetidine-1-carboxamide is sourced from PubChem (CID 69387065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).