5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C28H27N3O2 — CID 118551837

IUPAC5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)cccc3[nH]2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,32)21-9-6-18(7-10-21)26-15-24-23(4-3-5-25(24)31-26)19-8-11-27(20(14-19)16-29)33-22-12-13-30-17-22/h3-11,14-15,22,30-32H,12-13,17H2,1-2H3/t22-/m1/s1
InChIKeyZYYCDBHWQKIQAO-JOCHJYFZSA-N
MW437.54 g/mol
LogP5.34
Rot. Bonds5

About 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118551837) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118551837
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)cccc3[nH]2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2,32)21-9-6-18(7-10-21)26-15-24-23(4-3-5-25(24)31-26)19-8-11-27(20(14-19)16-29)33-22-12-13-30-17-22/h3-11,14-15,22,30-32H,12-13,17H2,1-2H3/t22-/m1/s1
InChIKeyZYYCDBHWQKIQAO-JOCHJYFZSA-N
XLogP5.34
TPSA81.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118551837) is 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(O[C@@H]5CCNC5)c(C#N)c4)cccc3[nH]2)cc1.
What is the InChIKey of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is ZYYCDBHWQKIQAO-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-28(2,32)21-9-6-18(7-10-21)26-15-24-23(4-3-5-25(24)31-26)19-8-11-27(20(14-19)16-29)33-22-12-13-30-17-22/h3-11,14-15,22,30-32H,12-13,17H2,1-2H3/t22-/m1/s1.
What are the key properties of 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 437.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-indol-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).