methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate

C22H31N3O3 — CID 134589175

IUPACmethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate
SMILESCCCc1cn(CCC(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)nn1
InChIInChI=1S/C22H31N3O3/c1-5-6-17-14-25(24-23-17)12-11-19(22(2,3)21(27)28-4)16-8-7-15-9-10-20(26)18(15)13-16/h7-8,13-14,19-20,26H,5-6,9-12H2,1-4H3
InChIKeyYSKXCSREWSHJQM-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.58
Rot. Bonds8

About methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate

methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate (PubChem CID 134589175) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate
PubChem CID134589175
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Namemethyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate
SMILESCCCc1cn(CCC(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)nn1
InChIInChI=1S/C22H31N3O3/c1-5-6-17-14-25(24-23-17)12-11-19(22(2,3)21(27)28-4)16-8-7-15-9-10-20(26)18(15)13-16/h7-8,13-14,19-20,26H,5-6,9-12H2,1-4H3
InChIKeyYSKXCSREWSHJQM-UHFFFAOYSA-N
XLogP3.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate with MolForge

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Related Compounds

3-[3-(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)-2,3-dihydro-1H-inden-5-yl]-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175695959
dimethyl 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1H-inden-5-yl)pentanedioate
CID 157424151
1-(3-methylbutyl)-4-propyltriazole
CID 68679793
methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 155348770
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
benzyl (3S)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoate
CID 142376452
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)pentanoic acid
CID 135124372
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(4-propyltriazol-1-yl)hexyl]piperidine-3,4,5-triol
CID 46929382
methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146233226
1-(6,6-dimethylheptyl)-4-propyltriazole
CID 157335389
(3R)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-5-(1-propyltriazol-4-yl)-N-pyridin-3-ylpentanamide
CID 135123820

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate?
The IUPAC name of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate (CID 134589175) is methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate?
The canonical SMILES for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate is CCCc1cn(CCC(c2ccc3c(c2)C(O)CC3)C(C)(C)C(=O)OC)nn1.
What is the InChIKey of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate?
The InChIKey is YSKXCSREWSHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-6-17-14-25(24-23-17)12-11-19(22(2,3)21(27)28-4)16-8-7-15-9-10-20(26)18(15)13-16/h7-8,13-14,19-20,26H,5-6,9-12H2,1-4H3.
What are the key properties of methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate?
methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate has a molecular weight of 385.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-5-(4-propyltriazol-1-yl)pentanoate is sourced from PubChem (CID 134589175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).