2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine

C23H29N3O2S — CID 71510938

IUPAC2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(Cc2ccccc2)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C23H29N3O2S/c1-24-12-11-21-17-25(16-19-7-3-2-4-8-19)23-10-9-20(15-22(21)23)18-29(27,28)26-13-5-6-14-26/h2-4,7-10,15,17,24H,5-6,11-14,16,18H2,1H3
InChIKeyWSSTUGBZYBVMRA-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.38
Rot. Bonds8

About 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine

2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine (PubChem CID 71510938) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine
PubChem CID71510938
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine
SMILESCNCCc1cn(Cc2ccccc2)c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C23H29N3O2S/c1-24-12-11-21-17-25(16-19-7-3-2-4-8-19)23-10-9-20(15-22(21)23)18-29(27,28)26-13-5-6-14-26/h2-4,7-10,15,17,24H,5-6,11-14,16,18H2,1H3
InChIKeyWSSTUGBZYBVMRA-UHFFFAOYSA-N
XLogP3.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 59825321
methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
3-(piperidin-1-ylsulfonylmethyl)benzoic acid
CID 43173213
3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 4247196
N-[2-(1-benzylindol-3-yl)ethyl]-1-methylpyrrolidin-2-imine
CID 13089165
1-benzyl-4-[(3-iodophenyl)methylsulfonyl]piperazine
CID 71699058
N-[2-(1-benzylindol-3-yl)ethyl]-6-methyl-1,2,4,5-tetrazin-3-amine
CID 101017415
[3-(2-aminoethyl)-1-ethylindol-5-yl]methanesulfonamide
CID 70378764
3-(1-benzylindol-3-yl)-N-[(4-ethoxyphenyl)methyl]propanamide
CID 4616418

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine (CID 71510938) is 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine is CNCCc1cn(Cc2ccccc2)c2ccc(CS(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine?
The InChIKey is WSSTUGBZYBVMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-24-12-11-21-17-25(16-19-7-3-2-4-8-19)23-10-9-20(15-22(21)23)18-29(27,28)26-13-5-6-14-26/h2-4,7-10,15,17,24H,5-6,11-14,16,18H2,1H3.
What are the key properties of 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine?
2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine has a molecular weight of 411.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 71510938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).