4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline

C22H27N3 — CID 110453280

IUPAC4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2c[nH]c3ccccc23)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3/c1-24(2)18-12-10-17(11-13-18)22(25-14-6-3-7-15-25)20-16-23-21-9-5-4-8-19(20)21/h4-5,8-13,16,22-23H,3,6-7,14-15H2,1-2H3
InChIKeyVPEVXXBDMVZPJW-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.81
Rot. Bonds4

About 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline

4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 110453280) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
PubChem CID110453280
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2c[nH]c3ccccc23)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3/c1-24(2)18-12-10-17(11-13-18)22(25-14-6-3-7-15-25)20-16-23-21-9-5-4-8-19(20)21/h4-5,8-13,16,22-23H,3,6-7,14-15H2,1-2H3
InChIKeyVPEVXXBDMVZPJW-UHFFFAOYSA-N
XLogP4.81
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-[1H-indol-3-yl(pyrrolidin-1-yl)methyl]phenyl] acetate
CID 110453316
[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]azanium
CID 9328017
3-[(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1H-indole
CID 102365176
3-[(R)-pyridin-2-yl(pyrrolidin-1-yl)methyl]-1H-indole
CID 710739
1-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]naphthalen-2-ol
CID 45378573
4-[1H-indol-3-yl(morpholin-4-yl)methyl]benzoic acid
CID 110453291
3-[cyclohexyl(pyrrolidin-1-yl)methyl]-1H-indole
CID 110453205
[4-[1H-indol-3-yl(morpholin-4-yl)methyl]phenyl] acetate
CID 110453317
3-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-1H-indole;dihydrochloride
CID 171285015
4-[1-(1H-indol-3-yl)-3-pyridin-4-ylpropyl]-N,N-dimethylaniline
CID 66668765
1-[1H-indol-3-yl-(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 71469809
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 43062038

Frequently Asked Questions

What is the IUPAC name of 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline (CID 110453280) is 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2c[nH]c3ccccc23)N2CCCCC2)cc1.
What is the InChIKey of 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is VPEVXXBDMVZPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-24(2)18-12-10-17(11-13-18)22(25-14-6-3-7-15-25)20-16-23-21-9-5-4-8-19(20)21/h4-5,8-13,16,22-23H,3,6-7,14-15H2,1-2H3.
What are the key properties of 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline?
4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 333.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 110453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).