dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate

C29H31ClN2O7S — CID 67650193

IUPACdimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(C[C@@H](C)NCC(O)c3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClN2O7S/c1-19(31-18-26(33)21-8-7-9-23(30)16-21)14-20-12-13-25-22(15-20)17-29(27(34)38-2,28(35)39-3)32(25)40(36,37)24-10-5-4-6-11-24/h4-13,15-16,19,26,31,33H,14,17-18H2,1-3H3/t19-,26?/m1/s1
InChIKeyCVLJIBXSMOBYEA-ICCFGIFFSA-N
MW587.09 g/mol
LogP3.43
Rot. Bonds10

About dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate

dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate (PubChem CID 67650193) has the molecular formula C29H31ClN2O7S and a molecular weight of 587.09 g/mol. Its IUPAC name is dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
PubChem CID67650193
Molecular FormulaC29H31ClN2O7S
Molecular Weight587.09 g/mol
Exact Mass586.15
IUPAC Namedimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc(C[C@@H](C)NCC(O)c3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H31ClN2O7S/c1-19(31-18-26(33)21-8-7-9-23(30)16-21)14-20-12-13-25-22(15-20)17-29(27(34)38-2,28(35)39-3)32(25)40(36,37)24-10-5-4-6-11-24/h4-13,15-16,19,26,31,33H,14,17-18H2,1-3H3/t19-,26?/m1/s1
InChIKeyCVLJIBXSMOBYEA-ICCFGIFFSA-N
XLogP3.43
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.09
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-acetyl-5-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate
CID 67650217
dimethyl 5-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1-methyl-3H-indole-2,2-dicarboxylate
CID 67687533
5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-dihydroindene-2,2-dicarboxylic acid;dihydrochloride
CID 67741616
1-(benzenesulfonyl)-2-methoxycarbonyl-5-(2-oxopropyl)-3H-indole-2-carboxylic acid
CID 67650283
[1-benzyl-5-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]indol-2-yl] methyl carbonate
CID 67692479
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
dibenzyl 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 54439365

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate (CID 67650193) is dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc(C[C@@H](C)NCC(O)c3cccc(Cl)c3)ccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
The InChIKey is CVLJIBXSMOBYEA-ICCFGIFFSA-N. The full InChI is InChI=1S/C29H31ClN2O7S/c1-19(31-18-26(33)21-8-7-9-23(30)16-21)14-20-12-13-25-22(15-20)17-29(27(34)38-2,28(35)39-3)32(25)40(36,37)24-10-5-4-6-11-24/h4-13,15-16,19,26,31,33H,14,17-18H2,1-3H3/t19-,26?/m1/s1.
What are the key properties of dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate?
dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate has a molecular weight of 587.09 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(benzenesulfonyl)-5-[(2R)-2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-3H-indole-2,2-dicarboxylate is sourced from PubChem (CID 67650193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).