(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol

C27H28N2O2 — CID 11509832

IUPAC(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol
SMILESO[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C27H28N2O2/c30-25-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-24(25)29-17-19-11-12-23-22(15-19)13-14-28-23/h1-15,24-30H,16-18H2/t24-,25-,26+/m1/s1
InChIKeyOQKKLDHMNWLVNH-CYXNTTPDSA-N
MW412.53 g/mol
LogP4.61
Rot. Bonds6

About (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol

(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol (PubChem CID 11509832) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol
PubChem CID11509832
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol
SMILESO[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C27H28N2O2/c30-25-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-24(25)29-17-19-11-12-23-22(15-19)13-14-28-23/h1-15,24-30H,16-18H2/t24-,25-,26+/m1/s1
InChIKeyOQKKLDHMNWLVNH-CYXNTTPDSA-N
XLogP4.61
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol?
The IUPAC name of (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol (CID 11509832) is (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol.
What is the SMILES notation for (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol?
The canonical SMILES for (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol is O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccc2[nH]ccc2c1.
What is the InChIKey of (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol?
The InChIKey is OQKKLDHMNWLVNH-CYXNTTPDSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-25-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-24(25)29-17-19-11-12-23-22(15-19)13-14-28-23/h1-15,24-30H,16-18H2/t24-,25-,26+/m1/s1.
What are the key properties of (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol?
(2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol has a molecular weight of 412.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-benzhydryl-5-(1H-indol-5-ylmethylamino)oxan-4-ol is sourced from PubChem (CID 11509832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).