1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

C22H23F2N3O — CID 162650712

IUPAC1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H23F2N3O/c1-28-16-4-5-20-18(11-16)17-6-8-25-22(21(17)26-20)7-9-27(13-22)12-14-2-3-15(23)10-19(14)24/h2-5,10-11,25-26H,6-9,12-13H2,1H3
InChIKeyGVWCIXNSHWTWLZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.70
Rot. Bonds3

About 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]

1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (PubChem CID 162650712) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].

Molecular Properties

Compound Name1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
PubChem CID162650712
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H23F2N3O/c1-28-16-4-5-20-18(11-16)17-6-8-25-22(21(17)26-20)7-9-27(13-22)12-14-2-3-15(23)10-19(14)24/h2-5,10-11,25-26H,6-9,12-13H2,1H3
InChIKeyGVWCIXNSHWTWLZ-UHFFFAOYSA-N
XLogP3.70
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The IUPAC name of 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] (CID 162650712) is 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine].
What is the SMILES notation for 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The canonical SMILES for 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
The InChIKey is GVWCIXNSHWTWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-28-16-4-5-20-18(11-16)17-6-8-25-22(21(17)26-20)7-9-27(13-22)12-14-2-3-15(23)10-19(14)24/h2-5,10-11,25-26H,6-9,12-13H2,1H3.
What are the key properties of 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]?
1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] has a molecular weight of 383.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,4-difluorophenyl)methyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine] is sourced from PubChem (CID 162650712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).