4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine

C36H49N11 — CID 71752093

IUPAC4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCC(c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C)c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C
InChIInChI=1S/C36H49N11/c1-43(2)15-7-8-30(35-28(13-16-44(3)4)31-18-26(9-11-33(31)41-35)20-46-24-37-22-39-46)36-29(14-17-45(5)6)32-19-27(10-12-34(32)42-36)21-47-25-38-23-40-47/h9-12,18-19,22-25,30,41-42H,7-8,13-17,20-21H2,1-6H3
InChIKeyAYRFNHASXHCJRE-UHFFFAOYSA-N
MW635.87 g/mol
LogP4.61
Rot. Bonds16

About 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine

4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 71752093) has the molecular formula C36H49N11 and a molecular weight of 635.87 g/mol. Its IUPAC name is 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID71752093
Molecular FormulaC36H49N11
Molecular Weight635.87 g/mol
Exact Mass635.42
IUPAC Name4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCC(c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C)c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C
InChIInChI=1S/C36H49N11/c1-43(2)15-7-8-30(35-28(13-16-44(3)4)31-18-26(9-11-33(31)41-35)20-46-24-37-22-39-46)36-29(14-17-45(5)6)32-19-27(10-12-34(32)42-36)21-47-25-38-23-40-47/h9-12,18-19,22-25,30,41-42H,7-8,13-17,20-21H2,1-6H3
InChIKeyAYRFNHASXHCJRE-UHFFFAOYSA-N
XLogP4.61
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.87
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67365365
2-[1-hydroxy-5-(1,2,4-triazol-1-ylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 91381656
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
CID 10825662
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
5-(1,2,4-triazol-1-ylmethyl)-1,9-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 134909136
N,N-dimethyl-2-[1-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]aniline
CID 67699734

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine (CID 71752093) is 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCC(c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C)c1[nH]c2ccc(Cn3cncn3)cc2c1CCN(C)C.
What is the InChIKey of 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is AYRFNHASXHCJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N11/c1-43(2)15-7-8-30(35-28(13-16-44(3)4)31-18-26(9-11-33(31)41-35)20-46-24-37-22-39-46)36-29(14-17-45(5)6)32-19-27(10-12-34(32)42-36)21-47-25-38-23-40-47/h9-12,18-19,22-25,30,41-42H,7-8,13-17,20-21H2,1-6H3.
What are the key properties of 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine?
4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 635.87 g/mol, XLogP of 4.61, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 71752093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).