2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine

C21H33N3O2S — CID 59825321

IUPAC2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cn(C(C)(C)C)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C21H33N3O2S/c1-21(2,3)24-15-18(10-13-22(4)5)19-14-17(8-9-20(19)24)16-27(25,26)23-11-6-7-12-23/h8-9,14-15H,6-7,10-13,16H2,1-5H3
InChIKeyZKZZNAMNKHDRDH-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.43
Rot. Bonds6

About 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine

2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine (PubChem CID 59825321) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
PubChem CID59825321
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cn(C(C)(C)C)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C21H33N3O2S/c1-21(2,3)24-15-18(10-13-22(4)5)19-14-17(8-9-20(19)24)16-27(25,26)23-11-6-7-12-23/h8-9,14-15H,6-7,10-13,16H2,1-5H3
InChIKeyZKZZNAMNKHDRDH-UHFFFAOYSA-N
XLogP3.43
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-[[3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)indol-1-yl]methyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 162623876
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
CID 19417475
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
CID 67157590
2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine
CID 71510938
N,N-dimethyl-2-[6-(morpholin-4-ylsulfonylmethyl)naphthalen-2-yl]ethanamine
CID 19012555
3-[3-[2-(dimethylamino)ethyl]-1-methylindol-5-yl]propane-1-sulfonamide
CID 70420220
1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 95875436
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-ethylsulfonylpiperazine
CID 56581987
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
N,N-dimethyl-4-[(4-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819072

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine (CID 59825321) is 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1cn(C(C)(C)C)c2ccc(CS(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is ZKZZNAMNKHDRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-21(2,3)24-15-18(10-13-22(4)5)19-14-17(8-9-20(19)24)16-27(25,26)23-11-6-7-12-23/h8-9,14-15H,6-7,10-13,16H2,1-5H3.
What are the key properties of 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine?
2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 391.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 59825321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).