5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one

C28H31ClN2O3 — CID 123339537

IUPAC5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one
SMILESCCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CC(=O)N3CCO)cc1
InChIInChI=1S/C28H31ClN2O3/c1-2-13-30(14-16-32)25-10-5-21(6-11-25)28(20-3-8-24(29)9-4-20)22-7-12-26-23(18-22)19-27(34)31(26)15-17-33/h3-12,18,28,32-33H,2,13-17,19H2,1H3
InChIKeyYRGTZKIBNOLGGE-UHFFFAOYSA-N
MW479.02 g/mol
LogP4.61
Rot. Bonds10

About 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one

5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one (PubChem CID 123339537) has the molecular formula C28H31ClN2O3 and a molecular weight of 479.02 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one
PubChem CID123339537
Molecular FormulaC28H31ClN2O3
Molecular Weight479.02 g/mol
Exact Mass478.20
IUPAC Name5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one
SMILESCCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CC(=O)N3CCO)cc1
InChIInChI=1S/C28H31ClN2O3/c1-2-13-30(14-16-32)25-10-5-21(6-11-25)28(20-3-8-24(29)9-4-20)22-7-12-26-23(18-22)19-27(34)31(26)15-17-33/h3-12,18,28,32-33H,2,13-17,19H2,1H3
InChIKeyYRGTZKIBNOLGGE-UHFFFAOYSA-N
XLogP4.61
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.02
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one?
The IUPAC name of 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one (CID 123339537) is 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one.
What is the SMILES notation for 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one?
The canonical SMILES for 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one is CCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CC(=O)N3CCO)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one?
The InChIKey is YRGTZKIBNOLGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3/c1-2-13-30(14-16-32)25-10-5-21(6-11-25)28(20-3-8-24(29)9-4-20)22-7-12-26-23(18-22)19-27(34)31(26)15-17-33/h3-12,18,28,32-33H,2,13-17,19H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one?
5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one has a molecular weight of 479.02 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-[4-[2-hydroxyethyl(propyl)amino]phenyl]methyl]-1-(2-hydroxyethyl)-3H-indol-2-one is sourced from PubChem (CID 123339537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).