(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol

C22H26N2O2 — CID 50984881

IUPAC(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3[nH]c4ccccc4c3C)C[C@H]2O)c1
InChIInChI=1S/C22H26N2O2/c1-15-18-8-3-4-9-20(18)23-21(15)13-24-11-10-19(22(25)14-24)16-6-5-7-17(12-16)26-2/h3-9,12,19,22-23,25H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1
InChIKeyOHYJVLUJCDSBBN-SIKLNZKXSA-N
MW350.46 g/mol
LogP3.84
Rot. Bonds4

About (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol

(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol (PubChem CID 50984881) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol
PubChem CID50984881
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol
SMILESCOc1cccc([C@@H]2CCN(Cc3[nH]c4ccccc4c3C)C[C@H]2O)c1
InChIInChI=1S/C22H26N2O2/c1-15-18-8-3-4-9-20(18)23-21(15)13-24-11-10-19(22(25)14-24)16-6-5-7-17(12-16)26-2/h3-9,12,19,22-23,25H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1
InChIKeyOHYJVLUJCDSBBN-SIKLNZKXSA-N
XLogP3.84
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol (CID 50984881) is (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol is COc1cccc([C@@H]2CCN(Cc3[nH]c4ccccc4c3C)C[C@H]2O)c1.
What is the InChIKey of (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol?
The InChIKey is OHYJVLUJCDSBBN-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-18-8-3-4-9-20(18)23-21(15)13-24-11-10-19(22(25)14-24)16-6-5-7-17(12-16)26-2/h3-9,12,19,22-23,25H,10-11,13-14H2,1-2H3/t19-,22+/m0/s1.
What are the key properties of (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol?
(3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol has a molecular weight of 350.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-methoxyphenyl)-1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50984881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).