5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate — IUPAC name, SMILES, InChIKey & properties

Name: 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate

5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate (PubChem CID 161351738) has the molecular formula C79H82F3N3O12S and a molecular weight of 1354.59 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate.

Molecular Properties

Compound Name	5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate
PubChem CID	161351738
Molecular Formula	C79H82F3N3O12S
Molecular Weight	1354.59 g/mol
Exact Mass	1353.56
IUPAC Name	5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate
SMILES	CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(C)cc1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C)cc1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.Cc1ccc(CC2Cc3cc(O)ccc3C2=O)cc1
InChI	InChI=1S/C22H25NO3.C21H21F3N2O3.C19H20O4S.C17H16O2/c1-15-3-5-16(6-4-15)11-18-12-17-13-20(23-7-9-26-10-8-23)21(25-2)14-19(17)22(18)24;1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17;1-3-24(21,22)23-17-8-9-18-15(12-17)11-16(19(18)20)10-14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)8-14-9-13-10-15(18)6-7-16(13)17(14)19/h3-6,13-14,18H,7-12H2,1-2H3;2-4,11-12,14H,5-10H2,1H3;4-9,12,16H,3,10-11H2,1-2H3;2-7,10,14,18H,8-9H2,1H3
InChIKey	VNZZPDXGGWRNHR-UHFFFAOYSA-N
XLogP	13.60
TPSA	188.17 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	15
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.59
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate?

The IUPAC name of 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate (CID 161351738) is 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate.

What is the SMILES notation for 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate?

The canonical SMILES for 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate is CCS(=O)(=O)Oc1ccc2c(c1)CC(Cc1ccc(C)cc1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C)cc1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ncccc1C(F)(F)F)C2=O.Cc1ccc(CC2Cc3cc(O)ccc3C2=O)cc1.

What is the InChIKey of 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate?

The InChIKey is VNZZPDXGGWRNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C21H21F3N2O3.C19H20O4S.C17H16O2/c1-15-3-5-16(6-4-15)11-18-12-17-13-20(23-7-9-26-10-8-23)21(25-2)14-19(17)22(18)24;1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17;1-3-24(21,22)23-17-8-9-18-15(12-17)11-16(19(18)20)10-14-6-4-13(2)5-7-14;1-11-2-4-12(5-3-11)8-14-9-13-10-15(18)6-7-16(13)17(14)19/h3-6,13-14,18H,7-12H2,1-2H3;2-4,11-12,14H,5-10H2,1H3;4-9,12,16H,3,10-11H2,1-2H3;2-7,10,14,18H,8-9H2,1H3.

What are the key properties of 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate?

Where does this data come from?

All data for 5-hydroxy-2-[(4-methylphenyl)methyl]-2,3-dihydroinden-1-one;6-methoxy-2-[(4-methylphenyl)methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;[2-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydroinden-5-yl] ethanesulfonate is sourced from PubChem (CID 161351738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).