(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane

C31H50N2O — CID 91130306

IUPAC(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane
SMILESCC.CC.CC.CCC.O[C@H](c1ccccc1)[C@@H](CC1Cc2ccccc2C1)Cn1ccnc1
InChIInChI=1S/C22H24N2O.C3H8.3C2H6/c25-22(18-6-2-1-3-7-18)21(15-24-11-10-23-16-24)14-17-12-19-8-4-5-9-20(19)13-17;1-3-2;3*1-2/h1-11,16-17,21-22,25H,12-15H2;3H2,1-2H3;3*1-2H3/t21-,22+;;;;/m0..../s1
InChIKeyCNMMLIDMGXXTGP-WXHZWJPNSA-N
MW466.75 g/mol
LogP8.53
Rot. Bonds6

About (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane

(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane (PubChem CID 91130306) has the molecular formula C31H50N2O and a molecular weight of 466.75 g/mol. Its IUPAC name is (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane.

Molecular Properties

Compound Name(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane
PubChem CID91130306
Molecular FormulaC31H50N2O
Molecular Weight466.75 g/mol
Exact Mass466.39
IUPAC Name(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane
SMILESCC.CC.CC.CCC.O[C@H](c1ccccc1)[C@@H](CC1Cc2ccccc2C1)Cn1ccnc1
InChIInChI=1S/C22H24N2O.C3H8.3C2H6/c25-22(18-6-2-1-3-7-18)21(15-24-11-10-23-16-24)14-17-12-19-8-4-5-9-20(19)13-17;1-3-2;3*1-2/h1-11,16-17,21-22,25H,12-15H2;3H2,1-2H3;3*1-2H3/t21-,22+;;;;/m0..../s1
InChIKeyCNMMLIDMGXXTGP-WXHZWJPNSA-N
XLogP8.53
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane?
The IUPAC name of (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane (CID 91130306) is (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane.
What is the SMILES notation for (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane?
The canonical SMILES for (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane is CC.CC.CC.CCC.O[C@H](c1ccccc1)[C@@H](CC1Cc2ccccc2C1)Cn1ccnc1.
What is the InChIKey of (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane?
The InChIKey is CNMMLIDMGXXTGP-WXHZWJPNSA-N. The full InChI is InChI=1S/C22H24N2O.C3H8.3C2H6/c25-22(18-6-2-1-3-7-18)21(15-24-11-10-23-16-24)14-17-12-19-8-4-5-9-20(19)13-17;1-3-2;3*1-2/h1-11,16-17,21-22,25H,12-15H2;3H2,1-2H3;3*1-2H3/t21-,22+;;;;/m0..../s1.
What are the key properties of (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane?
(1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane has a molecular weight of 466.75 g/mol, XLogP of 8.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-imidazol-1-yl-1-phenylpropan-1-ol;ethane;propane is sourced from PubChem (CID 91130306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).