2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C29H33ClFNO4 — CID 145431615

IUPAC2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCOc1cc(C[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNC(CO)(CO)CO
InChIInChI=1S/C29H33ClFNO4/c1-2-36-28-14-20(26(30)13-21(28)15-32-29(16-33,17-34)18-35)12-19-10-11-24-22(19)7-5-8-23(24)25-6-3-4-9-27(25)31/h3-9,13-14,19,32-35H,2,10-12,15-18H2,1H3/t19-/m1/s1
InChIKeyYQYJPDMHPHVEIL-LJQANCHMSA-N
MW514.04 g/mol
LogP4.62
Rot. Bonds11

About 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 145431615) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID145431615
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Name2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCOc1cc(C[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNC(CO)(CO)CO
InChIInChI=1S/C29H33ClFNO4/c1-2-36-28-14-20(26(30)13-21(28)15-32-29(16-33,17-34)18-35)12-19-10-11-24-22(19)7-5-8-23(24)25-6-3-4-9-27(25)31/h3-9,13-14,19,32-35H,2,10-12,15-18H2,1H3/t19-/m1/s1
InChIKeyYQYJPDMHPHVEIL-LJQANCHMSA-N
XLogP4.62
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 159059285
methyl 2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-3-hydroxypropanoate
CID 145431593
methyl (2S)-2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-(4-hydroxy-3,3-dimethylbutyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 159027874
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]cyclopropane-1-carboxylic acid
CID 145431310
(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164904
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495
(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(3-hydroxypentan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 159371683
2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
CID 174163781
(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431638
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2S,5R)-5-methyl-3,6-dioxoheptan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433498

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 145431615) is 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is CCOc1cc(C[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNC(CO)(CO)CO.
What is the InChIKey of 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is YQYJPDMHPHVEIL-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33ClFNO4/c1-2-36-28-14-20(26(30)13-21(28)15-32-29(16-33,17-34)18-35)12-19-10-11-24-22(19)7-5-8-23(24)25-6-3-4-9-27(25)31/h3-9,13-14,19,32-35H,2,10-12,15-18H2,1H3/t19-/m1/s1.
What are the key properties of 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 514.04 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 145431615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).