2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid

C21H26N2O7S — CID 21258539

IUPAC2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
SMILESCOc1ccc2c(c1)C(CCN(C)C)CN2S(=O)(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-10,13,15H,11-12,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySKFSCBWMSXDVCL-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.10
Rot. Bonds6

About 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid

2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid (PubChem CID 21258539) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
PubChem CID21258539
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid
SMILESCOc1ccc2c(c1)C(CCN(C)C)CN2S(=O)(=O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C19H24N2O3S.C2H2O4/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-10,13,15H,11-12,14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySKFSCBWMSXDVCL-UHFFFAOYSA-N
XLogP2.10
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70891868
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]acetic acid
CID 70891893
3-[1-(4-fluorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 71031165
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
methyl 3-[1-(3-chlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoate
CID 71036634
2-[(3R)-5-methoxy-1-methyl-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine
CID 170323800
3-[6-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71031157
3-[1-[4-[[4-(aminomethyl)phenyl]methoxy]phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70985443
2-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-3-yl)-N,N-dimethylethanamine
CID 169244252
3-[1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]propanoic acid
CID 70667721
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855
methyl 5-methoxy-3-(2-methyl-3-oxobutyl)-2,3-dihydroindole-1-sulfonate
CID 101194937

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid (CID 21258539) is 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid is COc1ccc2c(c1)C(CCN(C)C)CN2S(=O)(=O)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is SKFSCBWMSXDVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.C2H2O4/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17;3-1(4)2(5)6/h4-10,13,15H,11-12,14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid?
2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 450.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-5-methoxy-2,3-dihydroindol-3-yl]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 21258539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).