2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol

C75H88Cl3N5O9 — CID 157431834

IUPAC2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCC(C)(C)C(c1ccc(Cl)cc1)c1ccc(N(CCO)CCO)cc1.O=C1Cc2cc(C(c3ccc(Cl)cc3)c3ccc(N(CCO)CCO)cc3)ccc2N1CCO.OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CCN3CCO)cc1
InChIInChI=1S/C27H29ClN2O4.C27H31ClN2O3.C21H28ClNO2/c28-23-6-1-19(2-7-23)27(20-3-8-24(9-4-20)29(11-14-31)12-15-32)21-5-10-25-22(17-21)18-26(34)30(25)13-16-33;28-24-6-1-20(2-7-24)27(21-3-8-25(9-4-21)29(13-16-31)14-17-32)23-5-10-26-22(19-23)11-12-30(26)15-18-33;1-21(2,3)20(16-4-8-18(22)9-5-16)17-6-10-19(11-7-17)23(12-14-24)13-15-25/h1-10,17,27,31-33H,11-16,18H2;1-10,19,27,31-33H,11-18H2;4-11,20,24-25H,12-15H2,1-3H3
InChIKeyBQQAJYINSQJOTL-UHFFFAOYSA-N
MW1309.91 g/mol
LogP11.17
Rot. Bonds27

About 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 157431834) has the molecular formula C75H88Cl3N5O9 and a molecular weight of 1309.91 g/mol. Its IUPAC name is 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID157431834
Molecular FormulaC75H88Cl3N5O9
Molecular Weight1309.91 g/mol
Exact Mass1307.56
IUPAC Name2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCC(C)(C)C(c1ccc(Cl)cc1)c1ccc(N(CCO)CCO)cc1.O=C1Cc2cc(C(c3ccc(Cl)cc3)c3ccc(N(CCO)CCO)cc3)ccc2N1CCO.OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CCN3CCO)cc1
InChIInChI=1S/C27H29ClN2O4.C27H31ClN2O3.C21H28ClNO2/c28-23-6-1-19(2-7-23)27(20-3-8-24(9-4-20)29(11-14-31)12-15-32)21-5-10-25-22(17-21)18-26(34)30(25)13-16-33;28-24-6-1-20(2-7-24)27(21-3-8-25(9-4-21)29(13-16-31)14-17-32)23-5-10-26-22(19-23)11-12-30(26)15-18-33;1-21(2,3)20(16-4-8-18(22)9-5-16)17-6-10-19(11-7-17)23(12-14-24)13-15-25/h1-10,17,27,31-33H,11-16,18H2;1-10,19,27,31-33H,11-18H2;4-11,20,24-25H,12-15H2,1-3H3
InChIKeyBQQAJYINSQJOTL-UHFFFAOYSA-N
XLogP11.17
TPSA195.11 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.91
LogP ≤ 511.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 157431834) is 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol is CC(C)(C)C(c1ccc(Cl)cc1)c1ccc(N(CCO)CCO)cc1.O=C1Cc2cc(C(c3ccc(Cl)cc3)c3ccc(N(CCO)CCO)cc3)ccc2N1CCO.OCCN(CCO)c1ccc(C(c2ccc(Cl)cc2)c2ccc3c(c2)CCN3CCO)cc1.
What is the InChIKey of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is BQQAJYINSQJOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4.C27H31ClN2O3.C21H28ClNO2/c28-23-6-1-19(2-7-23)27(20-3-8-24(9-4-20)29(11-14-31)12-15-32)21-5-10-25-22(17-21)18-26(34)30(25)13-16-33;28-24-6-1-20(2-7-24)27(21-3-8-25(9-4-21)29(13-16-31)14-17-32)23-5-10-26-22(19-23)11-12-30(26)15-18-33;1-21(2,3)20(16-4-8-18(22)9-5-16)17-6-10-19(11-7-17)23(12-14-24)13-15-25/h1-10,17,27,31-33H,11-16,18H2;1-10,19,27,31-33H,11-18H2;4-11,20,24-25H,12-15H2,1-3H3.
What are the key properties of 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 1309.91 g/mol, XLogP of 11.17, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-2,3-dihydroindol-1-yl]ethanol;5-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3H-indol-2-one;2-[4-[1-(4-chlorophenyl)-2,2-dimethylpropyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 157431834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).