(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

C27H24FN3O3 — CID 58928312

IUPAC(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESO[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C27H24FN3O3/c28-18-7-10-23-26(13-18)34-30-27(23)17-5-8-20(9-6-17)33-16-19(32)14-31-12-11-22-21-3-1-2-4-24(21)29-25(22)15-31/h1-10,13,19,29,32H,11-12,14-16H2/t19-/m0/s1
InChIKeyFVBKTSXQZWJGOO-IBGZPJMESA-N
MW457.51 g/mol
LogP4.91
Rot. Bonds6

About (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol

(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (PubChem CID 58928312) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
PubChem CID58928312
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol
SMILESO[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C27H24FN3O3/c28-18-7-10-23-26(13-18)34-30-27(23)17-5-8-20(9-6-17)33-16-19(32)14-31-12-11-22-21-3-1-2-4-24(21)29-25(22)15-31/h1-10,13,19,29,32H,11-12,14-16H2/t19-/m0/s1
InChIKeyFVBKTSXQZWJGOO-IBGZPJMESA-N
XLogP4.91
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol (CID 58928312) is (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is O[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
The InChIKey is FVBKTSXQZWJGOO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24FN3O3/c28-18-7-10-23-26(13-18)34-30-27(23)17-5-8-20(9-6-17)33-16-19(32)14-31-12-11-22-21-3-1-2-4-24(21)29-25(22)15-31/h1-10,13,19,29,32H,11-12,14-16H2/t19-/m0/s1.
What are the key properties of (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol?
(2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol has a molecular weight of 457.51 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-ol is sourced from PubChem (CID 58928312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).