4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol

C25H31BrN2O5 — CID 123471598

IUPAC4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol
SMILESCC(C)OC(O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(OCCC(O)CO)cc1
InChIInChI=1S/C25H31BrN2O5/c1-15(2)33-25(31)28-11-9-20-21-13-17(26)5-8-22(21)27-23(20)24(28)16-3-6-19(7-4-16)32-12-10-18(30)14-29/h3-8,13,15,18,24-25,27,29-31H,9-12,14H2,1-2H3
InChIKeyFDLKKWRWJJPZQB-UHFFFAOYSA-N
MW519.44 g/mol
LogP3.70
Rot. Bonds9

About 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol

4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol (PubChem CID 123471598) has the molecular formula C25H31BrN2O5 and a molecular weight of 519.44 g/mol. Its IUPAC name is 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol.

Molecular Properties

Compound Name4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol
PubChem CID123471598
Molecular FormulaC25H31BrN2O5
Molecular Weight519.44 g/mol
Exact Mass518.14
IUPAC Name4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol
SMILESCC(C)OC(O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(OCCC(O)CO)cc1
InChIInChI=1S/C25H31BrN2O5/c1-15(2)33-25(31)28-11-9-20-21-13-17(26)5-8-22(21)27-23(20)24(28)16-3-6-19(7-4-16)32-12-10-18(30)14-29/h3-8,13,15,18,24-25,27,29-31H,9-12,14H2,1-2H3
InChIKeyFDLKKWRWJJPZQB-UHFFFAOYSA-N
XLogP3.70
TPSA98.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol?
The IUPAC name of 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol (CID 123471598) is 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol.
What is the SMILES notation for 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol?
The canonical SMILES for 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol is CC(C)OC(O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc(OCCC(O)CO)cc1.
What is the InChIKey of 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol?
The InChIKey is FDLKKWRWJJPZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O5/c1-15(2)33-25(31)28-11-9-20-21-13-17(26)5-8-22(21)27-23(20)24(28)16-3-6-19(7-4-16)32-12-10-18(30)14-29/h3-8,13,15,18,24-25,27,29-31H,9-12,14H2,1-2H3.
What are the key properties of 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol?
4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol has a molecular weight of 519.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-bromo-2-[hydroxy(propan-2-yloxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]butane-1,2-diol is sourced from PubChem (CID 123471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).