(2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride

C122H108Br3Cl7N6O21 — CID 158336767

About (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride

(2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride (PubChem CID 158336767) has the molecular formula C122H108Br3Cl7N6O21 and a molecular weight of 2482.11 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride
• PubChem CID: 158336767
• Molecular Formula: C122H108Br3Cl7N6O21
• Molecular Weight: 2482.11 g/mol
• Exact Mass: 2474.29
• IUPAC Name: (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride
• SMILES: Cl.ClCc1cccnc1.N[C@@H](CO)C(=O)O.O=C(O)[C@H](CO)NCc1cc(Cl)c(OC2CCc3c(-c4ccccc4)cccc32)cc1OCc1cccnc1.O=Cc1cc(Cl)c(O)cc1O.O=Cc1cc(Cl)c(OC2CCc3c(-c4ccccc4)cccc32)cc1OCc1cccnc1.O=Cc1cc(Cl)c(OC2CCc3c(Br)cccc32)cc1O.O=Cc1cc(Cl)c(OC2CCc3c(Br)cccc32)cc1OCc1cccnc1.OC1CCc2c(Br)cccc21
• InChI: InChI=1S/C31H29ClN2O5.C28H22ClNO3.C22H17BrClNO3.C16H12BrClO3.C9H9BrO.C7H5ClO3.C6H6ClN.C3H7NO3.ClH/c32-26-14-22(17-34-27(18-35)31(36)37)29(38-19-20-6-5-13-33-16-20)15-30(26)39-28-12-11-24-23(9-4-10-25(24)28)21-7-2-1-3-8-21;29-25-14-21(17-31)27(32-18-19-6-5-13-30-16-19)15-28(25)33-26-12-11-23-22(9-4-10-24(23)26)20-7-2-1-3-8-20;23-18-5-1-4-17-16(18)6-7-20(17)28-22-10-21(15(12-26)9-19(22)24)27-13-14-3-2-8-25-11-14;17-12-3-1-2-11-10(12)4-5-15(11)21-16-7-14(20)9(8-19)6-13(16)18;10-8-3-1-2-7-6(8)4-5-9(7)11;8-5-1-4(3-9)6(10)2-7(5)11;7-4-6-2-1-3-8-5-6;4-2(1-5)3(6)7;/h1-10,13-16,27-28,34-35H,11-12,17-19H2,(H,36,37);1-10,13-17,26H,11-12,18H2;1-5,8-12,20H,6-7,13H2;1-3,6-8,15,20H,4-5H2;1-3,9,11H,4-5H2;1-3,10-11H;1-3,5H,4H2;2,5H,1,4H2,(H,6,7);1H/t27-,28?;;;;;;;2-;/m0......0./s1
• InChIKey: IBQAVMIGPXDKPS-KFRSEYEASA-N
• XLogP: 27.71
• TPSA: 418.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2482.11
LogP ≤ 5	27.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride?

The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride (CID 158336767) is (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride is Cl.ClCc1cccnc1.N[C@@H](CO)C(=O)O.O=C(O)[C@H](CO)NCc1cc(Cl)c(OC2CCc3c(-c4ccccc4)cccc32)cc1OCc1cccnc1.O=Cc1cc(Cl)c(O)cc1O.O=Cc1cc(Cl)c(OC2CCc3c(-c4ccccc4)cccc32)cc1OCc1cccnc1.O=Cc1cc(Cl)c(OC2CCc3c(Br)cccc32)cc1O.O=Cc1cc(Cl)c(OC2CCc3c(Br)cccc32)cc1OCc1cccnc1.OC1CCc2c(Br)cccc21.

What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride?

The InChIKey is IBQAVMIGPXDKPS-KFRSEYEASA-N. The full InChI is InChI=1S/C31H29ClN2O5.C28H22ClNO3.C22H17BrClNO3.C16H12BrClO3.C9H9BrO.C7H5ClO3.C6H6ClN.C3H7NO3.ClH/c32-26-14-22(17-34-27(18-35)31(36)37)29(38-19-20-6-5-13-33-16-20)15-30(26)39-28-12-11-24-23(9-4-10-25(24)28)21-7-2-1-3-8-21;29-25-14-21(17-31)27(32-18-19-6-5-13-30-16-19)15-28(25)33-26-12-11-23-22(9-4-10-24(23)26)20-7-2-1-3-8-20;23-18-5-1-4-17-16(18)6-7-20(17)28-22-10-21(15(12-26)9-19(22)24)27-13-14-3-2-8-25-11-14;17-12-3-1-2-11-10(12)4-5-15(11)21-16-7-14(20)9(8-19)6-13(16)18;10-8-3-1-2-7-6(8)4-5-9(7)11;8-5-1-4(3-9)6(10)2-7(5)11;7-4-6-2-1-3-8-5-6;4-2(1-5)3(6)7;/h1-10,13-16,27-28,34-35H,11-12,17-19H2,(H,36,37);1-10,13-17,26H,11-12,18H2;1-5,8-12,20H,6-7,13H2;1-3,6-8,15,20H,4-5H2;1-3,9,11H,4-5H2;1-3,10-11H;1-3,5H,4H2;2,5H,1,4H2,(H,6,7);1H/t27-,28?;;;;;;;2-;/m0......0./s1.

What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride?

(2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride has a molecular weight of 2482.11 g/mol, XLogP of 27.71, 31 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-hydroxypropanoic acid;4-bromo-2,3-dihydro-1H-inden-1-ol;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-hydroxybenzaldehyde;4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)oxy]-5-chloro-2-(pyridin-3-ylmethoxy)benzaldehyde;5-chloro-2,4-dihydroxybenzaldehyde;3-(chloromethyl)pyridine;5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)benzaldehyde;(2S)-2-[[5-chloro-4-[(4-phenyl-2,3-dihydro-1H-inden-1-yl)oxy]-2-(pyridin-3-ylmethoxy)phenyl]methylamino]-3-hydroxypropanoic acid;hydrochloride is sourced from PubChem (CID 158336767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).