5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile

C34H35N5O6S — CID 10197034

IUPAC5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4ccccc34)cc2C#N)cc1
InChIInChI=1S/C34H35N5O6S/c1-44-26-9-11-27(12-10-26)45-32-14-13-28(16-24(32)19-36)46(42,43)39-31(17-25-20-37-30-8-3-2-7-29(25)30)33(40)38(34(39)41)21-23-6-4-5-22(15-23)18-35/h2-3,7-14,16,20,22-23,31,37H,4-6,15,17-18,21,35H2,1H3
InChIKeyUJSPNIYXCJYNHE-UHFFFAOYSA-N
MW641.75 g/mol
LogP5.17
Rot. Bonds10

About 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile

5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile (PubChem CID 10197034) has the molecular formula C34H35N5O6S and a molecular weight of 641.75 g/mol. Its IUPAC name is 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile.

Molecular Properties

Compound Name5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile
PubChem CID10197034
Molecular FormulaC34H35N5O6S
Molecular Weight641.75 g/mol
Exact Mass641.23
IUPAC Name5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4ccccc34)cc2C#N)cc1
InChIInChI=1S/C34H35N5O6S/c1-44-26-9-11-27(12-10-26)45-32-14-13-28(16-24(32)19-36)46(42,43)39-31(17-25-20-37-30-8-3-2-7-29(25)30)33(40)38(34(39)41)21-23-6-4-5-22(15-23)18-35/h2-3,7-14,16,20,22-23,31,37H,4-6,15,17-18,21,35H2,1H3
InChIKeyUJSPNIYXCJYNHE-UHFFFAOYSA-N
XLogP5.17
TPSA158.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.75
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
3-[[3-(aminomethyl)cyclohexyl]methyl]-1-[4-(3-chloro-4-fluorophenoxy)phenyl]sulfonyl-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 10153413
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
3-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 17411657
(3S,6S)-1-[(2,4-dimethoxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11177259
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
3-[[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-indole
CID 110397518
2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2653207
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 3480729
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]-4-methoxybenzenesulfonamide
CID 23743623
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-1H-indole
CID 113086472

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile?
The IUPAC name of 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile (CID 10197034) is 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile.
What is the SMILES notation for 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile?
The canonical SMILES for 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile is COc1ccc(Oc2ccc(S(=O)(=O)N3C(=O)N(CC4CCCC(CN)C4)C(=O)C3Cc3c[nH]c4ccccc34)cc2C#N)cc1.
What is the InChIKey of 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile?
The InChIKey is UJSPNIYXCJYNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6S/c1-44-26-9-11-27(12-10-26)45-32-14-13-28(16-24(32)19-36)46(42,43)39-31(17-25-20-37-30-8-3-2-7-29(25)30)33(40)38(34(39)41)21-23-6-4-5-22(15-23)18-35/h2-3,7-14,16,20,22-23,31,37H,4-6,15,17-18,21,35H2,1H3.
What are the key properties of 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile?
5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile has a molecular weight of 641.75 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-(aminomethyl)cyclohexyl]methyl]-5-(1H-indol-3-ylmethyl)-2,4-dioxoimidazolidin-1-yl]sulfonyl-2-(4-methoxyphenoxy)benzonitrile is sourced from PubChem (CID 10197034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).