methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate

C22H23ClN2O4S — CID 68677049

IUPACmethyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C22H23ClN2O4S/c1-29-22(26)4-2-3-19-12-16-11-18(23)6-8-21(16)25(19)30(27,28)20-7-5-15-9-10-24-14-17(15)13-20/h5-8,11-13,24H,2-4,9-10,14H2,1H3
InChIKeyMEMZJQIIQXWIRM-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.67
Rot. Bonds6

About methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate

methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate (PubChem CID 68677049) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
PubChem CID68677049
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Namemethyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C22H23ClN2O4S/c1-29-22(26)4-2-3-19-12-16-11-18(23)6-8-21(16)25(19)30(27,28)20-7-5-15-9-10-24-14-17(15)13-20/h5-8,11-13,24H,2-4,9-10,14H2,1H3
InChIKeyMEMZJQIIQXWIRM-UHFFFAOYSA-N
XLogP3.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate (CID 68677049) is methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate is COC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)CNCC2.
What is the InChIKey of methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate?
The InChIKey is MEMZJQIIQXWIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-29-22(26)4-2-3-19-12-16-11-18(23)6-8-21(16)25(19)30(27,28)20-7-5-15-9-10-24-14-17(15)13-20/h5-8,11-13,24H,2-4,9-10,14H2,1H3.
What are the key properties of methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate?
methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate has a molecular weight of 446.96 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-1-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)indol-2-yl]butanoate is sourced from PubChem (CID 68677049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).