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

C22H25N3O2 — CID 58792220

IUPAC1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol
SMILESOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1
InChIInChI=1S/C22H25N3O2/c26-16-6-7-20-19(14-16)18-8-10-23-22(21(18)24-20)9-11-25(15-22)12-13-27-17-4-2-1-3-5-17/h1-7,14,23-24,26H,8-13,15H2
InChIKeyKTWBNNMNPJKGRW-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.00
Rot. Bonds4

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

1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol (PubChem CID 58792220) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol.

Molecular Properties

Compound Name1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol
PubChem CID58792220
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol
SMILESOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1
InChIInChI=1S/C22H25N3O2/c26-16-6-7-20-19(14-16)18-8-10-23-22(21(18)24-20)9-11-25(15-22)12-13-27-17-4-2-1-3-5-17/h1-7,14,23-24,26H,8-13,15H2
InChIKeyKTWBNNMNPJKGRW-UHFFFAOYSA-N
XLogP3.00
TPSA60.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol?
The IUPAC name of 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol (CID 58792220) is 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol.
What is the SMILES notation for 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol?
The canonical SMILES for 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol is Oc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCOc2ccccc2)C1.
What is the InChIKey of 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol?
The InChIKey is KTWBNNMNPJKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-16-6-7-20-19(14-16)18-8-10-23-22(21(18)24-20)9-11-25(15-22)12-13-27-17-4-2-1-3-5-17/h1-7,14,23-24,26H,8-13,15H2.
What are the key properties of 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol?
1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol has a molecular weight of 363.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-phenoxyethyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine]-6-ol is sourced from PubChem (CID 58792220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).