6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

C23H27N3OS — CID 11443562

IUPAC6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCSc2ccccc2)C1
InChIInChI=1S/C23H27N3OS/c1-27-17-7-8-21-20(15-17)19-9-11-24-23(22(19)25-21)10-12-26(16-23)13-14-28-18-5-3-2-4-6-18/h2-8,15,24-25H,9-14,16H2,1H3
InChIKeyZMJZODKFBIFPJS-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.02
Rot. Bonds5

About 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (PubChem CID 11443562) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].

Molecular Properties

Compound Name6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
PubChem CID11443562
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCSc2ccccc2)C1
InChIInChI=1S/C23H27N3OS/c1-27-17-7-8-21-20(15-17)19-9-11-24-23(22(19)25-21)10-12-26(16-23)13-14-28-18-5-3-2-4-6-18/h2-8,15,24-25H,9-14,16H2,1H3
InChIKeyZMJZODKFBIFPJS-UHFFFAOYSA-N
XLogP4.02
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The IUPAC name of 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (CID 11443562) is 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].
What is the SMILES notation for 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The canonical SMILES for 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCSc2ccccc2)C1.
What is the InChIKey of 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The InChIKey is ZMJZODKFBIFPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-27-17-7-8-21-20(15-17)19-9-11-24-23(22(19)25-21)10-12-26(16-23)13-14-28-18-5-3-2-4-6-18/h2-8,15,24-25H,9-14,16H2,1H3.
What are the key properties of 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] has a molecular weight of 393.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-(2-phenylsulfanylethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is sourced from PubChem (CID 11443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).