(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid

C31H41N3O7S3 — CID 175898869

IUPAC(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid
SMILESC[C@@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)CS(=O)(=O)O.C[C@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)N(C)C
InChIInChI=1S/C16H22N2O2S.C15H19NO5S2/c1-12(17(2)3)11-18-9-8-13-10-15(6-7-16(13)18)21(19,20)14-4-5-14;1-11(10-22(17,18)19)9-16-7-6-12-8-14(4-5-15(12)16)23(20,21)13-2-3-13/h6-10,12,14H,4-5,11H2,1-3H3;4-8,11,13H,2-3,9-10H2,1H3,(H,17,18,19)/t12-;11-/m10/s1
InChIKeyPPAGWVIFTKRIGH-MEOLNNFISA-N
MW663.88 g/mol
LogP4.63
Rot. Bonds11

About (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid

(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid (PubChem CID 175898869) has the molecular formula C31H41N3O7S3 and a molecular weight of 663.88 g/mol. Its IUPAC name is (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid
PubChem CID175898869
Molecular FormulaC31H41N3O7S3
Molecular Weight663.88 g/mol
Exact Mass663.21
IUPAC Name(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid
SMILESC[C@@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)CS(=O)(=O)O.C[C@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)N(C)C
InChIInChI=1S/C16H22N2O2S.C15H19NO5S2/c1-12(17(2)3)11-18-9-8-13-10-15(6-7-16(13)18)21(19,20)14-4-5-14;1-11(10-22(17,18)19)9-16-7-6-12-8-14(4-5-15(12)16)23(20,21)13-2-3-13/h6-10,12,14H,4-5,11H2,1-3H3;4-8,11,13H,2-3,9-10H2,1H3,(H,17,18,19)/t12-;11-/m10/s1
InChIKeyPPAGWVIFTKRIGH-MEOLNNFISA-N
XLogP4.63
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[1-[(2R)-2-(dimethylamino)propyl]indol-5-yl] hydrogen sulfate
CID 178146608
1-indol-1-yl-N,N-dimethylpropan-2-amine
CID 154694251
(2R)-1-(6-bromoindol-1-yl)-N,N-dimethylpropan-2-amine
CID 57060481
1-(2-methylbutyl)indole-5-carbaldehyde
CID 102910471
3-[5-(hydroxymethyl)indol-1-yl]-2-methylpropan-1-ol
CID 102912449
5-methoxy-1-(2-methylbutyl)indole
CID 116619323
N,N-dimethyl-1-(2-methylpropyl)indol-5-amine
CID 140929126
(2R)-N,N-dimethyl-1-(5-methylindol-1-yl)butan-2-amine
CID 160583702
(1S,2R)-1-deuterio-1-(5-methoxyindol-1-yl)-N,N-dimethylpropan-2-amine
CID 168762111
2-hydroxy-N-[1-(2-methylpropyl)indol-5-yl]cyclopentane-1-carboxamide
CID 110014325
3-(hydroxymethyl)-N-[1-(2-methylpropyl)indol-5-yl]pyrrolidine-1-carboxamide
CID 111443241
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid?
The IUPAC name of (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid (CID 175898869) is (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid?
The canonical SMILES for (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid is C[C@@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)CS(=O)(=O)O.C[C@H](Cn1ccc2cc(S(=O)(=O)C3CC3)ccc21)N(C)C.
What is the InChIKey of (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid?
The InChIKey is PPAGWVIFTKRIGH-MEOLNNFISA-N. The full InChI is InChI=1S/C16H22N2O2S.C15H19NO5S2/c1-12(17(2)3)11-18-9-8-13-10-15(6-7-16(13)18)21(19,20)14-4-5-14;1-11(10-22(17,18)19)9-16-7-6-12-8-14(4-5-15(12)16)23(20,21)13-2-3-13/h6-10,12,14H,4-5,11H2,1-3H3;4-8,11,13H,2-3,9-10H2,1H3,(H,17,18,19)/t12-;11-/m10/s1.
What are the key properties of (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid?
(2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid has a molecular weight of 663.88 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-cyclopropylsulfonylindol-1-yl)-N,N-dimethylpropan-2-amine;(2S)-3-(5-cyclopropylsulfonylindol-1-yl)-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 175898869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).