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

C30H36N10 — CID 131667422

IUPAC2-[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
SMILESCN(C)CCc1c(-c2[nH]c3ccc(Cn4cncn4)cc3c2CCN(C)C)[nH]c2ccc(Cn3cncn3)cc12
InChIInChI=1S/C30H36N10/c1-37(2)11-9-23-25-13-21(15-39-19-31-17-33-39)5-7-27(25)35-29(23)30-24(10-12-38(3)4)26-14-22(6-8-28(26)36-30)16-40-20-32-18-34-40/h5-8,13-14,17-20,35-36H,9-12,15-16H2,1-4H3
InChIKeyBQEOFXZCJHJURJ-UHFFFAOYSA-N
MW536.69 g/mol
LogP3.80
Rot. Bonds11

About 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

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 (PubChem CID 131667422) has the molecular formula C30H36N10 and a molecular weight of 536.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID131667422
Molecular FormulaC30H36N10
Molecular Weight536.69 g/mol
Exact Mass536.31
IUPAC Name2-[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
SMILESCN(C)CCc1c(-c2[nH]c3ccc(Cn4cncn4)cc3c2CCN(C)C)[nH]c2ccc(Cn3cncn3)cc12
InChIInChI=1S/C30H36N10/c1-37(2)11-9-23-25-13-21(15-39-19-31-17-33-39)5-7-27(25)35-29(23)30-24(10-12-38(3)4)26-14-22(6-8-28(26)36-30)16-40-20-32-18-34-40/h5-8,13-14,17-20,35-36H,9-12,15-16H2,1-4H3
InChIKeyBQEOFXZCJHJURJ-UHFFFAOYSA-N
XLogP3.80
TPSA99.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[2-methyl-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 58978477
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
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-[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
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
2-(1,2,4-triazol-1-ylmethyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole
CID 10825662
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
2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67365365
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCc1c(-c2[nH]c3ccc(Cn4cncn4)cc3c2CCN(C)C)[nH]c2ccc(Cn3cncn3)cc12.
What is the InChIKey of 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?
The InChIKey is BQEOFXZCJHJURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10/c1-37(2)11-9-23-25-13-21(15-39-19-31-17-33-39)5-7-27(25)35-29(23)30-24(10-12-38(3)4)26-14-22(6-8-28(26)36-30)16-40-20-32-18-34-40/h5-8,13-14,17-20,35-36H,9-12,15-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 536.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131667422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).