(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol

C24H28N2O3 — CID 152861959

IUPAC(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol
SMILESCc1cnc2c(ccn2[C@@H]2C[C@H](Oc3cccc4c3[C@H](C)CC4)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C24H28N2O3/c1-13-7-8-16-5-4-6-19(21(13)16)29-20-11-18(22(27)23(20)28)26-10-9-17-15(3)14(2)12-25-24(17)26/h4-6,9-10,12-13,18,20,22-23,27-28H,7-8,11H2,1-3H3/t13-,18-,20+,22+,23-/m1/s1
InChIKeyTXSHIHSTVYJXNC-LEKHDXPVSA-N
MW392.50 g/mol
LogP3.82
Rot. Bonds3

About (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol

(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol (PubChem CID 152861959) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol
PubChem CID152861959
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol
SMILESCc1cnc2c(ccn2[C@@H]2C[C@H](Oc3cccc4c3[C@H](C)CC4)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C24H28N2O3/c1-13-7-8-16-5-4-6-19(21(13)16)29-20-11-18(22(27)23(20)28)26-10-9-17-15(3)14(2)12-25-24(17)26/h4-6,9-10,12-13,18,20,22-23,27-28H,7-8,11H2,1-3H3/t13-,18-,20+,22+,23-/m1/s1
InChIKeyTXSHIHSTVYJXNC-LEKHDXPVSA-N
XLogP3.82
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol with MolForge

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Related Compounds

3-[(3-amino-3,4-dihydro-2H-chromen-5-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;bis(3-[(8-amino-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol);3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol
CID 159982023
bis[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl] carbonate
CID 138521086
(1S,2S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 162679535
(1S,2S,3R)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)-4-fluorophenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[2-(aminomethyl)phenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-[4-fluoro-2-(methylaminomethyl)phenoxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2S)-3-(4-fluorophenoxy)-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(4-fluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;cis-(1S,2R)-3-[(R)-hydroxy(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 160738525
(1S,2S,3S,5R)-3-[(5,6-difluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(3-fluoro-4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yloxy)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6S)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(6R)-6-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3-(1H-pyrazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]cyclopentane-1,2-diol
CID 157219368
(1S,2S,3S,5R)-3-(4-amino-3-fluoropyrrolo[2,3-b]pyridin-1-yl)-5-(2,3-dihydro-1H-isoindol-4-yloxy)cyclopentane-1,2-diol
CID 158359676
5-(2,3-dimethylphenoxy)-1-methylazepan-4-ol
CID 20548921
(1S,2S,3S,5R)-3-[[8-(difluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3S,5R)-3-[(6-ethoxy-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(8-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl)oxy]cyclopentane-1,2-diol
CID 159888088
(1S,2S,3S,5R)-3-[[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentane-1,2-diol;6-[(1S,2S,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-b]pyridin-1-yl)cyclopentyl]oxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carbonitrile;8-[(1S,2S,3S,4R)-4-(5-fluoro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxy-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile;(1S,2S,3R,5S)-3-(4-methylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(2R)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-6-yl]oxy]cyclopentane-1,2-diol
CID 159626902
(1S)-7-fluoro-1-methyl-2,3-dihydro-1H-indene
CID 89205877
8-methyl-5,6,7,8-tetrahydronaphthalene-1,7-diol
CID 115010745
[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 58944623

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol?
The IUPAC name of (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol (CID 152861959) is (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol is Cc1cnc2c(ccn2[C@@H]2C[C@H](Oc3cccc4c3[C@H](C)CC4)[C@@H](O)[C@H]2O)c1C.
What is the InChIKey of (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol?
The InChIKey is TXSHIHSTVYJXNC-LEKHDXPVSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-13-7-8-16-5-4-6-19(21(13)16)29-20-11-18(22(27)23(20)28)26-10-9-17-15(3)14(2)12-25-24(17)26/h4-6,9-10,12-13,18,20,22-23,27-28H,7-8,11H2,1-3H3/t13-,18-,20+,22+,23-/m1/s1.
What are the key properties of (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol?
(1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol has a molecular weight of 392.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S)-3-(4,5-dimethylpyrrolo[2,3-b]pyridin-1-yl)-5-[[(3R)-3-methyl-2,3-dihydro-1H-inden-4-yl]oxy]cyclopentane-1,2-diol is sourced from PubChem (CID 152861959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).