[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

C29H37N3O2 — CID 69074674

IUPAC[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(CO)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H37N3O2/c1-20-6-5-7-21(2)27(20)23-12-14-31(15-13-23)18-25-24-8-3-4-9-26(24)30-28(25)29(34)32-16-10-22(19-33)11-17-32/h3-9,22-23,30,33H,10-19H2,1-2H3
InChIKeyMSKWCSRUILPFJP-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.01
Rot. Bonds5

About [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone

[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 69074674) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID69074674
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(CO)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C29H37N3O2/c1-20-6-5-7-21(2)27(20)23-12-14-31(15-13-23)18-25-24-8-3-4-9-26(24)30-28(25)29(34)32-16-10-22(19-33)11-17-32/h3-9,22-23,30,33H,10-19H2,1-2H3
InChIKeyMSKWCSRUILPFJP-UHFFFAOYSA-N
XLogP5.01
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 69074674) is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCC(CO)CC3)[nH]c3ccccc23)CC1.
What is the InChIKey of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is MSKWCSRUILPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-20-6-5-7-21(2)27(20)23-12-14-31(15-13-23)18-25-24-8-3-4-9-26(24)30-28(25)29(34)32-16-10-22(19-33)11-17-32/h3-9,22-23,30,33H,10-19H2,1-2H3.
What are the key properties of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 459.63 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 69074674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).