N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine

C36H36N4 — CID 10029785

IUPACN-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine
SMILESCc1c(CCNC(C)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)[nH]c2ccccc12
InChIInChI=1S/C36H36N4/c1-26-32-21-13-14-22-34(32)39-33(26)23-24-37-27(2)35-28(3)40(25-38-35)36(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-22,25,27,37,39H,23-24H2,1-3H3
InChIKeyBMKXLPQXFRXNJD-UHFFFAOYSA-N
MW524.71 g/mol
LogP7.71
Rot. Bonds9

About N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine

N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine (PubChem CID 10029785) has the molecular formula C36H36N4 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine
PubChem CID10029785
Molecular FormulaC36H36N4
Molecular Weight524.71 g/mol
Exact Mass524.29
IUPAC NameN-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine
SMILESCc1c(CCNC(C)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)[nH]c2ccccc12
InChIInChI=1S/C36H36N4/c1-26-32-21-13-14-22-34(32)39-33(26)23-24-37-27(2)35-28(3)40(25-38-35)36(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-22,25,27,37,39H,23-24H2,1-3H3
InChIKeyBMKXLPQXFRXNJD-UHFFFAOYSA-N
XLogP7.71
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine?
The IUPAC name of N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine (CID 10029785) is N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine.
What is the SMILES notation for N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine?
The canonical SMILES for N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine is Cc1c(CCNC(C)c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2C)[nH]c2ccccc12.
What is the InChIKey of N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine?
The InChIKey is BMKXLPQXFRXNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4/c1-26-32-21-13-14-22-34(32)39-33(26)23-24-37-27(2)35-28(3)40(25-38-35)36(29-15-7-4-8-16-29,30-17-9-5-10-18-30)31-19-11-6-12-20-31/h4-22,25,27,37,39H,23-24H2,1-3H3.
What are the key properties of N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine?
N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine has a molecular weight of 524.71 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-1H-indol-2-yl)ethyl]-1-(5-methyl-1-tritylimidazol-4-yl)ethanamine is sourced from PubChem (CID 10029785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).