N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)

C31H37N3O8S — CID 67157590

IUPACN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
SMILESCN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C17H25N3O2S.2C7H6O3/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;2*8-6-4-2-1-3-5(6)7(9)10/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2*1-4,8H,(H,9,10)
InChIKeyOMFJLNSLEFNQEC-UHFFFAOYSA-N
MW611.72 g/mol
LogP4.38
Rot. Bonds8

About N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid) (PubChem CID 67157590) has the molecular formula C31H37N3O8S and a molecular weight of 611.72 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
PubChem CID67157590
Molecular FormulaC31H37N3O8S
Molecular Weight611.72 g/mol
Exact Mass611.23
IUPAC NameN,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)
SMILESCN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O
InChIInChI=1S/C17H25N3O2S.2C7H6O3/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;2*8-6-4-2-1-3-5(6)7(9)10/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2*1-4,8H,(H,9,10)
InChIKeyOMFJLNSLEFNQEC-UHFFFAOYSA-N
XLogP4.38
TPSA171.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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
3-[2-(dimethylamino)ethyl]-5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indole-2-carboxylic acid
CID 19417475
(2R)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethyl]azanium
CID 139060330
1-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]methylsulfonyl]pyrrolidin-2-ol
CID 58600323
4-[4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methylsulfonyl-methylamino]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87259431
1-benzhydryl-4-methylpiperazine;1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 118950113
[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methanol
CID 10262849
2-[1-tert-butyl-5-(pyrrolidin-1-ylsulfonylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 59825321
bis(1-[3-[2-[bis(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide);butanedioic acid
CID 131873425
2-[5-[(5-chloronaphthalen-2-yl)sulfonylmethyl]-1H-indol-3-yl]-N,N-dimethylethanamine
CID 160688645
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-indole-3-carboxylate
CID 118950004
3-[2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]ethyl]-1H-indole
CID 110412529

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)?
The IUPAC name of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid) (CID 67157590) is N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid).
What is the SMILES notation for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)?
The canonical SMILES for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid) is CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12.O=C(O)c1ccccc1O.O=C(O)c1ccccc1O.
What is the InChIKey of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)?
The InChIKey is OMFJLNSLEFNQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.2C7H6O3/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;2*8-6-4-2-1-3-5(6)7(9)10/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2*1-4,8H,(H,9,10).
What are the key properties of N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid)?
N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid) has a molecular weight of 611.72 g/mol, XLogP of 4.38, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonylmethyl)-1H-indol-3-yl]ethanamine;bis(2-hydroxybenzoic acid) is sourced from PubChem (CID 67157590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).