N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide

C29H29F3N4O3 — CID 46102326

IUPACN-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(N2CCN(CCc3c[nH]c4ccc(NC(=O)c5ccccc5OC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C29H29F3N4O3/c1-38-23-9-7-22(8-10-23)36-16-14-35(15-17-36)13-12-20-19-33-26-11-6-21(18-25(20)26)34-28(37)24-4-2-3-5-27(24)39-29(30,31)32/h2-11,18-19,33H,12-17H2,1H3,(H,34,37)
InChIKeyGHDCWVDACRLZLN-UHFFFAOYSA-N
MW538.57 g/mol
LogP5.69
Rot. Bonds8

About N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide

N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 46102326) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide
PubChem CID46102326
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC NameN-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide
SMILESCOc1ccc(N2CCN(CCc3c[nH]c4ccc(NC(=O)c5ccccc5OC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C29H29F3N4O3/c1-38-23-9-7-22(8-10-23)36-16-14-35(15-17-36)13-12-20-19-33-26-11-6-21(18-25(20)26)34-28(37)24-4-2-3-5-27(24)39-29(30,31)32/h2-11,18-19,33H,12-17H2,1H3,(H,34,37)
InChIKeyGHDCWVDACRLZLN-UHFFFAOYSA-N
XLogP5.69
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)-N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]acetamide
CID 46102324
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
N-[3-[2-[cyclopropylmethyl(propyl)amino]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide
CID 46081758
4-[2-(1H-indol-3-yl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113109783
2,2,3,3,4,4,4-heptafluoro-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]butanamide
CID 46102314
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-amine
CID 19936462
1-[4-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]pyridin-2-one
CID 118190841
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 108989627
4-(4-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3742709
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(trifluoromethoxy)benzamide
CID 70206950

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide (CID 46102326) is N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide is COc1ccc(N2CCN(CCc3c[nH]c4ccc(NC(=O)c5ccccc5OC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is GHDCWVDACRLZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-38-23-9-7-22(8-10-23)36-16-14-35(15-17-36)13-12-20-19-33-26-11-6-21(18-25(20)26)34-28(37)24-4-2-3-5-27(24)39-29(30,31)32/h2-11,18-19,33H,12-17H2,1H3,(H,34,37).
What are the key properties of N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide?
N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 538.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1H-indol-5-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 46102326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).