N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

C33H28F2N4 — CID 126495191

IUPACN-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1cccc(-c2nc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3)[nH]c2-c2cccc(F)c2)c1
InChIInChI=1S/C33H28F2N4/c34-27-12-6-10-24(18-27)32-33(25-11-7-13-28(35)19-25)38-31(37-32)22-39(21-23-8-2-1-3-9-23)17-16-26-20-36-30-15-5-4-14-29(26)30/h1-15,18-20,36H,16-17,21-22H2,(H,37,38)
InChIKeyREOHEEJHCKTDGI-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.75
Rot. Bonds9

About N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine

N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (PubChem CID 126495191) has the molecular formula C33H28F2N4 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
PubChem CID126495191
Molecular FormulaC33H28F2N4
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC NameN-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
SMILESFc1cccc(-c2nc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3)[nH]c2-c2cccc(F)c2)c1
InChIInChI=1S/C33H28F2N4/c34-27-12-6-10-24(18-27)32-33(25-11-7-13-28(35)19-25)38-31(37-32)22-39(21-23-8-2-1-3-9-23)17-16-26-20-36-30-15-5-4-14-29(26)30/h1-15,18-20,36H,16-17,21-22H2,(H,37,38)
InChIKeyREOHEEJHCKTDGI-UHFFFAOYSA-N
XLogP7.75
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 4057251
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
N,N-dibenzyl-2-(5-ethyl-1H-indol-3-yl)ethanamine
CID 175502813
[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832134
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CID 101188499
2-[2-[4,5-bis(ethenyl)-1H-pyrrol-3-yl]ethyl-[(4,5-diphenyl-1H-imidazol-2-yl)methyl]amino]acetonitrile
CID 145233741
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412
2-[benzyl-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]ethyl N-tert-butylcarbamate
CID 174634033
2-(3-fluorophenyl)-N'-[2-(1H-indol-3-yl)acetyl]acetohydrazide
CID 31772931
N-benzyl-2-(1H-indol-3-yl)-N-methylethanamine;formaldehyde;propane;undecane
CID 143452594
N-benzyl-2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772229

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The IUPAC name of N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine (CID 126495191) is N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine.
What is the SMILES notation for N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The canonical SMILES for N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is Fc1cccc(-c2nc(CN(CCc3c[nH]c4ccccc34)Cc3ccccc3)[nH]c2-c2cccc(F)c2)c1.
What is the InChIKey of N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
The InChIKey is REOHEEJHCKTDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4/c34-27-12-6-10-24(18-27)32-33(25-11-7-13-28(35)19-25)38-31(37-32)22-39(21-23-8-2-1-3-9-23)17-16-26-20-36-30-15-5-4-14-29(26)30/h1-15,18-20,36H,16-17,21-22H2,(H,37,38).
What are the key properties of N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine?
N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine has a molecular weight of 518.61 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine is sourced from PubChem (CID 126495191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).