4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride

C31H38Cl2N2O2 — CID 162669763

IUPAC4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2c(c1)CCN2CCN1CCCC1)c1ccccc1
InChIInChI=1S/C31H36N2O2.2ClH/c34-22-6-9-29(24-7-2-1-3-8-24)31(25-10-13-28(35)14-11-25)27-12-15-30-26(23-27)16-19-33(30)21-20-32-17-4-5-18-32;;/h1-3,7-8,10-15,23,34-35H,4-6,9,16-22H2;2*1H/b31-29-;;
InChIKeyAPRGNVXXVNXLIQ-PBYGZKADSA-N
MW541.56 g/mol
LogP6.43
Rot. Bonds9

About 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride

4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride (PubChem CID 162669763) has the molecular formula C31H38Cl2N2O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride
PubChem CID162669763
Molecular FormulaC31H38Cl2N2O2
Molecular Weight541.56 g/mol
Exact Mass540.23
IUPAC Name4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2c(c1)CCN2CCN1CCCC1)c1ccccc1
InChIInChI=1S/C31H36N2O2.2ClH/c34-22-6-9-29(24-7-2-1-3-8-24)31(25-10-13-28(35)14-11-25)27-12-15-30-26(23-27)16-19-33(30)21-20-32-17-4-5-18-32;;/h1-3,7-8,10-15,23,34-35H,4-6,9,16-22H2;2*1H/b31-29-;;
InChIKeyAPRGNVXXVNXLIQ-PBYGZKADSA-N
XLogP6.43
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride (CID 162669763) is 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2c(c1)CCN2CCN1CCCC1)c1ccccc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride?
The InChIKey is APRGNVXXVNXLIQ-PBYGZKADSA-N. The full InChI is InChI=1S/C31H36N2O2.2ClH/c34-22-6-9-29(24-7-2-1-3-8-24)31(25-10-13-28(35)14-11-25)27-12-15-30-26(23-27)16-19-33(30)21-20-32-17-4-5-18-32;;/h1-3,7-8,10-15,23,34-35H,4-6,9,16-22H2;2*1H/b31-29-;;.
What are the key properties of 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride?
4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride has a molecular weight of 541.56 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-pyrrolidin-1-ylethyl)-2,3-dihydroindol-5-yl]pent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 162669763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).