methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate

C15H16INO3S — CID 126575252

IUPACmethyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC[C@H](O)C2)c2ccn(SI)c12
InChIInChI=1S/C15H16INO3S/c1-20-15(19)13-5-4-11(9-2-3-10(18)8-9)12-6-7-17(21-16)14(12)13/h4-7,9-10,18H,2-3,8H2,1H3/t9-,10+/m1/s1
InChIKeyAAQXASWLCPFBAS-ZJUUUORDSA-N
MW417.27 g/mol
LogP3.90
Rot. Bonds3

About methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate

methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate (PubChem CID 126575252) has the molecular formula C15H16INO3S and a molecular weight of 417.27 g/mol. Its IUPAC name is methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate
PubChem CID126575252
Molecular FormulaC15H16INO3S
Molecular Weight417.27 g/mol
Exact Mass416.99
IUPAC Namemethyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2CC[C@H](O)C2)c2ccn(SI)c12
InChIInChI=1S/C15H16INO3S/c1-20-15(19)13-5-4-11(9-2-3-10(18)8-9)12-6-7-17(21-16)14(12)13/h4-7,9-10,18H,2-3,8H2,1H3/t9-,10+/m1/s1
InChIKeyAAQXASWLCPFBAS-ZJUUUORDSA-N
XLogP3.90
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate?
The IUPAC name of methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate (CID 126575252) is methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate.
What is the SMILES notation for methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate?
The canonical SMILES for methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate is COC(=O)c1ccc([C@@H]2CC[C@H](O)C2)c2ccn(SI)c12.
What is the InChIKey of methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate?
The InChIKey is AAQXASWLCPFBAS-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H16INO3S/c1-20-15(19)13-5-4-11(9-2-3-10(18)8-9)12-6-7-17(21-16)14(12)13/h4-7,9-10,18H,2-3,8H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate?
methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate has a molecular weight of 417.27 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,3S)-3-hydroxycyclopentyl]-1-iodosulfanylindole-7-carboxylate is sourced from PubChem (CID 126575252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).