[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone

C23H26N2O — CID 113086605

IUPAC[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC(Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N2O/c1-16-7-3-4-8-19(16)23(26)25-13-11-18(12-14-25)15-21-17(2)24-22-10-6-5-9-20(21)22/h3-10,18,24H,11-15H2,1-2H3
InChIKeyKBDNRKNTQLBMBJ-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.88
Rot. Bonds3

About [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone

[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 113086605) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
PubChem CID113086605
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC(Cc2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C23H26N2O/c1-16-7-3-4-8-19(16)23(26)25-13-11-18(12-14-25)15-21-17(2)24-22-10-6-5-9-20(21)22/h3-10,18,24H,11-15H2,1-2H3
InChIKeyKBDNRKNTQLBMBJ-UHFFFAOYSA-N
XLogP4.88
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
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 [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone (CID 113086605) is [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC(Cc2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone?
The InChIKey is KBDNRKNTQLBMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-16-7-3-4-8-19(16)23(26)25-13-11-18(12-14-25)15-21-17(2)24-22-10-6-5-9-20(21)22/h3-10,18,24H,11-15H2,1-2H3.
What are the key properties of [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone?
[4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 346.47 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-1H-indol-3-yl)methyl]piperidin-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 113086605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).