bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate

C32H32N2O3 — CID 139199506

IUPACbis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate
SMILESC[C@H](c1ccccc1O)c1c[nH]c2ccccc12.C[C@H](c1ccccc1O)c1c[nH]c2ccccc12.O
InChIInChI=1S/2C16H15NO.H2O/c2*1-11(12-6-3-5-9-16(12)18)14-10-17-15-8-4-2-7-13(14)15;/h2*2-11,17-18H,1H3;1H2/t2*11-;/m11./s1
InChIKeyZHZZOXFTMHVSBM-ZVRYYDNZSA-N
MW492.62 g/mol
LogP7.23
Rot. Bonds4

About bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate

bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate (PubChem CID 139199506) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate.

Molecular Properties

Compound Namebis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate
PubChem CID139199506
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Namebis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate
SMILESC[C@H](c1ccccc1O)c1c[nH]c2ccccc12.C[C@H](c1ccccc1O)c1c[nH]c2ccccc12.O
InChIInChI=1S/2C16H15NO.H2O/c2*1-11(12-6-3-5-9-16(12)18)14-10-17-15-8-4-2-7-13(14)15;/h2*2-11,17-18H,1H3;1H2/t2*11-;/m11./s1
InChIKeyZHZZOXFTMHVSBM-ZVRYYDNZSA-N
XLogP7.23
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate?
The IUPAC name of bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate (CID 139199506) is bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate.
What is the SMILES notation for bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate?
The canonical SMILES for bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate is C[C@H](c1ccccc1O)c1c[nH]c2ccccc12.C[C@H](c1ccccc1O)c1c[nH]c2ccccc12.O.
What is the InChIKey of bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate?
The InChIKey is ZHZZOXFTMHVSBM-ZVRYYDNZSA-N. The full InChI is InChI=1S/2C16H15NO.H2O/c2*1-11(12-6-3-5-9-16(12)18)14-10-17-15-8-4-2-7-13(14)15;/h2*2-11,17-18H,1H3;1H2/t2*11-;/m11./s1.
What are the key properties of bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate?
bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate has a molecular weight of 492.62 g/mol, XLogP of 7.23, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(1S)-1-(1H-indol-3-yl)ethyl]phenol);hydrate is sourced from PubChem (CID 139199506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).