1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C31H46BClN4O5 — CID 177330275

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc(Cl)cc3c2cnn3C2CCCCO2)OC1(C)C.O=C(COCC1CC1)N1CCC2CCNCC21
InChIInChI=1S/C18H24BClN2O3.C13H22N2O2/c1-17(2)18(3,4)25-19(24-17)14-9-12(20)10-15-13(14)11-21-22(15)16-7-5-6-8-23-16;16-13(9-17-8-10-1-2-10)15-6-4-11-3-5-14-7-12(11)15/h9-11,16H,5-8H2,1-4H3;10-12,14H,1-9H2
InChIKeyZSBCGAALOPKPIV-UHFFFAOYSA-N
MW601.00 g/mol
LogP4.31
Rot. Bonds6

About 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 177330275) has the molecular formula C31H46BClN4O5 and a molecular weight of 601.00 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID177330275
Molecular FormulaC31H46BClN4O5
Molecular Weight601.00 g/mol
Exact Mass600.32
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cc(Cl)cc3c2cnn3C2CCCCO2)OC1(C)C.O=C(COCC1CC1)N1CCC2CCNCC21
InChIInChI=1S/C18H24BClN2O3.C13H22N2O2/c1-17(2)18(3,4)25-19(24-17)14-9-12(20)10-15-13(14)11-21-22(15)16-7-5-6-8-23-16;16-13(9-17-8-10-1-2-10)15-6-4-11-3-5-14-7-12(11)15/h9-11,16H,5-8H2,1-4H3;10-12,14H,1-9H2
InChIKeyZSBCGAALOPKPIV-UHFFFAOYSA-N
XLogP4.31
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 177330275) is 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cc(Cl)cc3c2cnn3C2CCCCO2)OC1(C)C.O=C(COCC1CC1)N1CCC2CCNCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is ZSBCGAALOPKPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BClN2O3.C13H22N2O2/c1-17(2)18(3,4)25-19(24-17)14-9-12(20)10-15-13(14)11-21-22(15)16-7-5-6-8-23-16;16-13(9-17-8-10-1-2-10)15-6-4-11-3-5-14-7-12(11)15/h9-11,16H,5-8H2,1-4H3;10-12,14H,1-9H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 601.00 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-2-(cyclopropylmethoxy)ethanone;6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 177330275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).