N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide

C25H32N4O3S — CID 43053644

IUPACN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H32N4O3S/c1-28(2)20-12-10-18(11-13-20)22(23-16-26-24-9-5-4-8-21(23)24)15-27-25(30)19-7-6-14-29(17-19)33(3,31)32/h4-5,8-13,16,19,22,26H,6-7,14-15,17H2,1-3H3,(H,27,30)
InChIKeyIYSUTLACCUQDME-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 43053644) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID43053644
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H32N4O3S/c1-28(2)20-12-10-18(11-13-20)22(23-16-26-24-9-5-4-8-21(23)24)15-27-25(30)19-7-6-14-29(17-19)33(3,31)32/h4-5,8-13,16,19,22,26H,6-7,14-15,17H2,1-3H3,(H,27,30)
InChIKeyIYSUTLACCUQDME-UHFFFAOYSA-N
XLogP3.15
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]oxolane-3-carboxamide
CID 52511357
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-methylpiperidine-1-sulfonamide
CID 43062038
(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
(2S)-2-cyclopropyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2-morpholin-4-ylacetamide
CID 95781093
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 4831761
(3R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37024045
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-3-propylthiourea
CID 8660529
(3S)-1-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 9425344
(2R)-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 98686003
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
CID 43004909
N-[2-(2,4-dichlorophenyl)-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 112807819
4-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55790068

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 43053644) is N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide is CN(C)c1ccc(C(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is IYSUTLACCUQDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-28(2)20-12-10-18(11-13-20)22(23-16-26-24-9-5-4-8-21(23)24)15-27-25(30)19-7-6-14-29(17-19)33(3,31)32/h4-5,8-13,16,19,22,26H,6-7,14-15,17H2,1-3H3,(H,27,30).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 468.62 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 43053644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).