2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole

C20H19N3 — CID 129310438

IUPAC2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole
SMILESCc1ccc(-c2ccc3[nH]c(Cc4cnc[nH]4)c(C)c3c2)cc1
InChIInChI=1S/C20H19N3/c1-13-3-5-15(6-4-13)16-7-8-19-18(9-16)14(2)20(23-19)10-17-11-21-12-22-17/h3-9,11-12,23H,10H2,1-2H3,(H,21,22)
InChIKeyCYISSUFWXLTTLC-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.77
Rot. Bonds3

About 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole

2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole (PubChem CID 129310438) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole
PubChem CID129310438
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole
SMILESCc1ccc(-c2ccc3[nH]c(Cc4cnc[nH]4)c(C)c3c2)cc1
InChIInChI=1S/C20H19N3/c1-13-3-5-15(6-4-13)16-7-8-19-18(9-16)14(2)20(23-19)10-17-11-21-12-22-17/h3-9,11-12,23H,10H2,1-2H3,(H,21,22)
InChIKeyCYISSUFWXLTTLC-UHFFFAOYSA-N
XLogP4.77
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole (CID 129310438) is 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole is Cc1ccc(-c2ccc3[nH]c(Cc4cnc[nH]4)c(C)c3c2)cc1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole?
The InChIKey is CYISSUFWXLTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-13-3-5-15(6-4-13)16-7-8-19-18(9-16)14(2)20(23-19)10-17-11-21-12-22-17/h3-9,11-12,23H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole?
2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole has a molecular weight of 301.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)-3-methyl-5-(4-methylphenyl)-1H-indole is sourced from PubChem (CID 129310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).