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

C31H33ClFN3O3 — CID 4986460

IUPAC2-[butyl-[2-(4-chlorophenoxy)acetyl]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)COc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClFN3O3/c1-2-3-17-35(31(38)22-39-27-14-10-25(32)11-15-27)21-30(37)36(20-23-8-12-26(33)13-9-23)18-16-24-19-34-29-7-5-4-6-28(24)29/h4-15,19,34H,2-3,16-18,20-22H2,1H3
InChIKeyWDRSBVDLMPBMDH-UHFFFAOYSA-N
MW550.07 g/mol
LogP6.24
Rot. Bonds13

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

2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4986460) has the molecular formula C31H33ClFN3O3 and a molecular weight of 550.07 g/mol. Its IUPAC name is 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4986460
Molecular FormulaC31H33ClFN3O3
Molecular Weight550.07 g/mol
Exact Mass549.22
IUPAC Name2-[butyl-[2-(4-chlorophenoxy)acetyl]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)COc1ccc(Cl)cc1
InChIInChI=1S/C31H33ClFN3O3/c1-2-3-17-35(31(38)22-39-27-14-10-25(32)11-15-27)21-30(37)36(20-23-8-12-26(33)13-9-23)18-16-24-19-34-29-7-5-4-6-28(24)29/h4-15,19,34H,2-3,16-18,20-22H2,1H3
InChIKeyWDRSBVDLMPBMDH-UHFFFAOYSA-N
XLogP6.24
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4986460) is 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[butyl-[2-(4-chlorophenoxy)acetyl]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)COc1ccc(Cl)cc1.
What is the InChIKey of 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is WDRSBVDLMPBMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN3O3/c1-2-3-17-35(31(38)22-39-27-14-10-25(32)11-15-27)21-30(37)36(20-23-8-12-26(33)13-9-23)18-16-24-19-34-29-7-5-4-6-28(24)29/h4-15,19,34H,2-3,16-18,20-22H2,1H3.
What are the key properties of 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 550.07 g/mol, XLogP of 6.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4986460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).