ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate

C14H17ClN2O5S — CID 57262199

IUPACethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(O)S(=O)(=O)CCCCl)ccc2[nH]1
InChIInChI=1S/C14H17ClN2O5S/c1-2-22-14(18)13-9-10-8-11(4-5-12(10)16-13)17(19)23(20,21)7-3-6-15/h4-5,8-9,16,19H,2-3,6-7H2,1H3
InChIKeySGZGKBOAJLVRMF-UHFFFAOYSA-N
MW360.82 g/mol
LogP2.50
Rot. Bonds7

About ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate

ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate (PubChem CID 57262199) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate
PubChem CID57262199
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Nameethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(O)S(=O)(=O)CCCCl)ccc2[nH]1
InChIInChI=1S/C14H17ClN2O5S/c1-2-22-14(18)13-9-10-8-11(4-5-12(10)16-13)17(19)23(20,21)7-3-6-15/h4-5,8-9,16,19H,2-3,6-7H2,1H3
InChIKeySGZGKBOAJLVRMF-UHFFFAOYSA-N
XLogP2.50
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[bis(trifluoromethylsulfonyl)amino]-1H-indole-2-carboxylate
CID 18185333
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
ethyl 5-[methyl(phenyl)carbamoyl]-1H-indole-2-carboxylate
CID 31853659
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-(3-methylbutanoyl)-1H-indole-2-carboxylate
CID 68719600
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-(4-fluorophenoxy)-1H-indole-2-carboxylate
CID 172554681

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate (CID 57262199) is ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(N(O)S(=O)(=O)CCCCl)ccc2[nH]1.
What is the InChIKey of ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate?
The InChIKey is SGZGKBOAJLVRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c1-2-22-14(18)13-9-10-8-11(4-5-12(10)16-13)17(19)23(20,21)7-3-6-15/h4-5,8-9,16,19H,2-3,6-7H2,1H3.
What are the key properties of ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate?
ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloropropylsulfonyl(hydroxy)amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 57262199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).