(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane

C23H27ClN2O4 — CID 145024109

IUPAC(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane
SMILESCC.O[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(COc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN2O4.C2H6/c22-14-8-15-16(23-17(14)10-26-12-4-2-1-3-5-12)9-20(24-15)28-19-7-6-13-18(25)11-27-21(13)19;1-2/h1-5,8-9,13,18-19,21,24-25H,6-7,10-11H2;1-2H3/t13?,18-,19-,21+;/m1./s1
InChIKeyHDTHIWVCCYNGLG-SIVRTIINSA-N
MW430.93 g/mol
LogP4.74
Rot. Bonds5

About (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane

(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane (PubChem CID 145024109) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane.

Molecular Properties

Compound Name(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane
PubChem CID145024109
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane
SMILESCC.O[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(COc3ccccc3)c(Cl)cc2[nH]1
InChIInChI=1S/C21H21ClN2O4.C2H6/c22-14-8-15-16(23-17(14)10-26-12-4-2-1-3-5-12)9-20(24-15)28-19-7-6-13-18(25)11-27-21(13)19;1-2/h1-5,8-9,13,18-19,21,24-25H,6-7,10-11H2;1-2H3/t13?,18-,19-,21+;/m1./s1
InChIKeyHDTHIWVCCYNGLG-SIVRTIINSA-N
XLogP4.74
TPSA76.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane 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

(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 144691071
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679108
(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 145024407
6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813384
6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144700397
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile
CID 118908635
(3R,3aR,6R,6aR)-6-[(5-benzyl-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159710766
(3aR,6aR)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117307
(6R,6aR)-6-[[5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163435288
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
CID 118245616
(3R,3aR,6R)-6-[[6-chloro-5-[(1-phenylpiperidin-4-yl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737380
(3aR,6aR)-6-[[6-chloro-3-methyl-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813350

Frequently Asked Questions

What is the IUPAC name of (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane?
The IUPAC name of (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane (CID 145024109) is (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane.
What is the SMILES notation for (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane?
The canonical SMILES for (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane is CC.O[C@@H]1CO[C@H]2C1CC[C@H]2Oc1cc2nc(COc3ccccc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane?
The InChIKey is HDTHIWVCCYNGLG-SIVRTIINSA-N. The full InChI is InChI=1S/C21H21ClN2O4.C2H6/c22-14-8-15-16(23-17(14)10-26-12-4-2-1-3-5-12)9-20(24-15)28-19-7-6-13-18(25)11-27-21(13)19;1-2/h1-5,8-9,13,18-19,21,24-25H,6-7,10-11H2;1-2H3/t13?,18-,19-,21+;/m1./s1.
What are the key properties of (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane?
(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane has a molecular weight of 430.93 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane is sourced from PubChem (CID 145024109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).