2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol

C22H27N3O — CID 95854754

IUPAC2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCN(C)[C@@H]1CN(Cc2ccccc2O)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C22H27N3O/c1-23(2)21-15-25(12-16-8-4-7-11-22(16)26)14-19(21)18-13-24(3)20-10-6-5-9-17(18)20/h4-11,13,19,21,26H,12,14-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyZCESEIFCDJDLFP-PZJWPPBQSA-N
MW349.48 g/mol
LogP3.41
Rot. Bonds4

About 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol

2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol (PubChem CID 95854754) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
PubChem CID95854754
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol
SMILESCN(C)[C@@H]1CN(Cc2ccccc2O)C[C@H]1c1cn(C)c2ccccc12
InChIInChI=1S/C22H27N3O/c1-23(2)21-15-25(12-16-8-4-7-11-22(16)26)14-19(21)18-13-24(3)20-10-6-5-9-17(18)20/h4-11,13,19,21,26H,12,14-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyZCESEIFCDJDLFP-PZJWPPBQSA-N
XLogP3.41
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol (CID 95854754) is 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol is CN(C)[C@@H]1CN(Cc2ccccc2O)C[C@H]1c1cn(C)c2ccccc12.
What is the InChIKey of 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
The InChIKey is ZCESEIFCDJDLFP-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H27N3O/c1-23(2)21-15-25(12-16-8-4-7-11-22(16)26)14-19(21)18-13-24(3)20-10-6-5-9-17(18)20/h4-11,13,19,21,26H,12,14-15H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol?
2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol has a molecular weight of 349.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-3-(dimethylamino)-4-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 95854754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).