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

C27H27N5 — CID 125115155

IUPAC2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCc1cccc(Cn2nc(CNCCc3c[nH]c4ccccc34)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H27N5/c1-20-8-7-9-21(16-20)19-32-30-26(27(31-32)22-10-3-2-4-11-22)18-28-15-14-23-17-29-25-13-6-5-12-24(23)25/h2-13,16-17,28-29H,14-15,18-19H2,1H3
InChIKeyXOEAKRKVHWLFMF-UHFFFAOYSA-N
MW421.55 g/mol
LogP5.12
Rot. Bonds8

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

2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (PubChem CID 125115155) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
PubChem CID125115155
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
SMILESCc1cccc(Cn2nc(CNCCc3c[nH]c4ccccc34)c(-c3ccccc3)n2)c1
InChIInChI=1S/C27H27N5/c1-20-8-7-9-21(16-20)19-32-30-26(27(31-32)22-10-3-2-4-11-22)18-28-15-14-23-17-29-25-13-6-5-12-24(23)25/h2-13,16-17,28-29H,14-15,18-19H2,1H3
InChIKeyXOEAKRKVHWLFMF-UHFFFAOYSA-N
XLogP5.12
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dibutyl-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]propane-1,3-diamine
CID 125114768
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]methanamine
CID 125114753
2-(1H-indol-3-yl)-N-[(3-pyridin-3-ylphenyl)methyl]ethanamine
CID 150264043
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393
N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 63002267
(2S)-2-[[2-[(4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 125115130
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
2-methoxy-N-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124817694
N-(1H-indol-3-ylmethyl)-2-phenylethanamine;hydrochloride
CID 46736403
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
2-N-[2-(1H-indol-3-yl)ethyl]-1-N-[(3-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135314
(1S)-1-(1-adamantyl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124795401

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine (CID 125115155) is 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is Cc1cccc(Cn2nc(CNCCc3c[nH]c4ccccc34)c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
The InChIKey is XOEAKRKVHWLFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5/c1-20-8-7-9-21(16-20)19-32-30-26(27(31-32)22-10-3-2-4-11-22)18-28-15-14-23-17-29-25-13-6-5-12-24(23)25/h2-13,16-17,28-29H,14-15,18-19H2,1H3.
What are the key properties of 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine?
2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine has a molecular weight of 421.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 125115155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).