2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C32H36FN3O3 — CID 3714710

IUPAC2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)COCc1ccccc1
InChIInChI=1S/C32H36FN3O3/c1-2-3-18-35(32(38)24-39-23-26-9-5-4-6-10-26)22-31(37)36(21-25-13-15-28(33)16-14-25)19-17-27-20-34-30-12-8-7-11-29(27)30/h4-16,20,34H,2-3,17-19,21-24H2,1H3
InChIKeyMIYRVIYBROBBTN-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.72
Rot. Bonds14

About 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 3714710) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID3714710
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)COCc1ccccc1
InChIInChI=1S/C32H36FN3O3/c1-2-3-18-35(32(38)24-39-23-26-9-5-4-6-10-26)22-31(37)36(21-25-13-15-28(33)16-14-25)19-17-27-20-34-30-12-8-7-11-29(27)30/h4-16,20,34H,2-3,17-19,21-24H2,1H3
InChIKeyMIYRVIYBROBBTN-UHFFFAOYSA-N
XLogP5.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide with MolForge

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Related Compounds

L-732,138
CID 132837
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-dimethyl-benzyl ester
CID 10473960
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] benzoate
CID 9018953
N(alpha)-(N(alpha)-(N(alpha)-(tert-butyloxycarbonyl)glutaminyl)-N(1)-formyl-tryptophyl)phenylalanine benzyl ester
CID 130847
Cam 2445
CID 178025
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 18709628
N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 18709652
(3,5-dimethylphenyl)methyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 19003156
benzyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 44359088
2-Acetylamino-3-(1H-indol-3-yl)-propionic acid 3,5-bis-trifluoromethyl-benzyl ester
CID 44396853
Ac-Arg-Asp(1)-Thr(Bn)(Bn)-D-Phe-Arg-Trp-Lys(1)-NH2
CID 88590678
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 712506

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 3714710) is 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(F)cc1)C(=O)COCc1ccccc1.
What is the InChIKey of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is MIYRVIYBROBBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-2-3-18-35(32(38)24-39-23-26-9-5-4-6-10-26)22-31(37)36(21-25-13-15-28(33)16-14-25)19-17-27-20-34-30-12-8-7-11-29(27)30/h4-16,20,34H,2-3,17-19,21-24H2,1H3.
What are the key properties of 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 529.66 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(2-phenylmethoxyacetyl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 3714710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).