(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol

C26H31ClN2O5 — CID 155173053

IUPAC(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)OCC2CCC2)cc1
InChIInChI=1S/C26H31ClN2O5/c27-18-6-9-23-22(12-18)21-10-11-29(26(32)34-14-16-2-1-3-16)25(24(21)28-23)17-4-7-20(8-5-17)33-15-19(31)13-30/h4-9,12,16,19,25-26,28,30-32H,1-3,10-11,13-15H2/t19-,25-,26?/m0/s1
InChIKeyOODOATARFFRGCP-KPPKKOGNSA-N
MW487.00 g/mol
LogP3.59
Rot. Bonds9

About (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol

(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol (PubChem CID 155173053) has the molecular formula C26H31ClN2O5 and a molecular weight of 487.00 g/mol. Its IUPAC name is (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol
PubChem CID155173053
Molecular FormulaC26H31ClN2O5
Molecular Weight487.00 g/mol
Exact Mass486.19
IUPAC Name(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)OCC2CCC2)cc1
InChIInChI=1S/C26H31ClN2O5/c27-18-6-9-23-22(12-18)21-10-11-29(26(32)34-14-16-2-1-3-16)25(24(21)28-23)17-4-7-20(8-5-17)33-15-19(31)13-30/h4-9,12,16,19,25-26,28,30-32H,1-3,10-11,13-15H2/t19-,25-,26?/m0/s1
InChIKeyOODOATARFFRGCP-KPPKKOGNSA-N
XLogP3.59
TPSA98.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.59
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 (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol (CID 155173053) is (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol is OC[C@H](O)COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(O)OCC2CCC2)cc1.
What is the InChIKey of (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol?
The InChIKey is OODOATARFFRGCP-KPPKKOGNSA-N. The full InChI is InChI=1S/C26H31ClN2O5/c27-18-6-9-23-22(12-18)21-10-11-29(26(32)34-14-16-2-1-3-16)25(24(21)28-23)17-4-7-20(8-5-17)33-15-19(31)13-30/h4-9,12,16,19,25-26,28,30-32H,1-3,10-11,13-15H2/t19-,25-,26?/m0/s1.
What are the key properties of (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol?
(2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol has a molecular weight of 487.00 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(1S)-6-chloro-2-[cyclobutylmethoxy(hydroxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 155173053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).