3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

C32H32ClFN4O5S — CID 10153413

IUPAC3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
SMILESNCC1CCCC(CN2C(=O)C(Cc3c[nH]c4ccccc34)N(S(=O)(=O)c3ccc(Oc4ccc(F)c(Cl)c4)cc3)C2=O)C1
InChIInChI=1S/C32H32ClFN4O5S/c33-27-16-24(10-13-28(27)34)43-23-8-11-25(12-9-23)44(41,42)38-30(15-22-18-36-29-7-2-1-6-26(22)29)31(39)37(32(38)40)19-21-5-3-4-20(14-21)17-35/h1-2,6-13,16,18,20-21,30,36H,3-5,14-15,17,19,35H2
InChIKeyZSYJMIIWOFZYKT-UHFFFAOYSA-N
MW639.15 g/mol
LogP6.08
Rot. Bonds9

About 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione

3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (PubChem CID 10153413) has the molecular formula C32H32ClFN4O5S and a molecular weight of 639.15 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
PubChem CID10153413
Molecular FormulaC32H32ClFN4O5S
Molecular Weight639.15 g/mol
Exact Mass638.18
IUPAC Name3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
SMILESNCC1CCCC(CN2C(=O)C(Cc3c[nH]c4ccccc34)N(S(=O)(=O)c3ccc(Oc4ccc(F)c(Cl)c4)cc3)C2=O)C1
InChIInChI=1S/C32H32ClFN4O5S/c33-27-16-24(10-13-28(27)34)43-23-8-11-25(12-9-23)44(41,42)38-30(15-22-18-36-29-7-2-1-6-26(22)29)31(39)37(32(38)40)19-21-5-3-4-20(14-21)17-35/h1-2,6-13,16,18,20-21,30,36H,3-5,14-15,17,19,35H2
InChIKeyZSYJMIIWOFZYKT-UHFFFAOYSA-N
XLogP6.08
TPSA125.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.15
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 10196956
5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile
CID 10197034
3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1,7-dihydroindol-7-id-3-ylmethyl)-1-[4-(3,4-dimethylphenoxy)-3-methylphenyl]sulfonylimidazolidine-2,4-dione;tungsten
CID 59105373
(6S)-1-[[4-(3-chlorophenoxy)phenyl]methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304848
3-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086589
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831
(5R)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 40943178
(5R)-3-[2-(4-fluorophenoxy)ethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 2100381
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
3-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086588
(6S)-1-[(4-chlorophenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 53304686
3-[[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-1H-indole
CID 113086485

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione (CID 10153413) is 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is NCC1CCCC(CN2C(=O)C(Cc3c[nH]c4ccccc34)N(S(=O)(=O)c3ccc(Oc4ccc(F)c(Cl)c4)cc3)C2=O)C1.
What is the InChIKey of 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is ZSYJMIIWOFZYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O5S/c33-27-16-24(10-13-28(27)34)43-23-8-11-25(12-9-23)44(41,42)38-30(15-22-18-36-29-7-2-1-6-26(22)29)31(39)37(32(38)40)19-21-5-3-4-20(14-21)17-35/h1-2,6-13,16,18,20-21,30,36H,3-5,14-15,17,19,35H2.
What are the key properties of 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione?
3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 639.15 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 10153413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).