(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

C23H16BrN5O — CID 67954657

IUPAC(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIInChI=1S/C23H16BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-9,11-12,18H,10H2,(H,28,29)(H,26,27,30)/b6-3+/t18-,23-/m0/s1
InChIKeyHECCINDJIBEATO-LOHDKDCOSA-N
MW458.32 g/mol
LogP4.66
Rot. Bonds3

About (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one

(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (PubChem CID 67954657) has the molecular formula C23H16BrN5O and a molecular weight of 458.32 g/mol. Its IUPAC name is (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
PubChem CID67954657
Molecular FormulaC23H16BrN5O
Molecular Weight458.32 g/mol
Exact Mass457.05
IUPAC Name(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIInChI=1S/C23H16BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-9,11-12,18H,10H2,(H,28,29)(H,26,27,30)/b6-3+/t18-,23-/m0/s1
InChIKeyHECCINDJIBEATO-LOHDKDCOSA-N
XLogP4.66
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one (CID 67954657) is (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is O=C1Nc2ncc(Br)cc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1.
What is the InChIKey of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
The InChIKey is HECCINDJIBEATO-LOHDKDCOSA-N. The full InChI is InChI=1S/C23H16BrN5O/c24-15-9-17-21(26-12-15)27-22(30)23(17)10-18(23)14-4-5-16-19(28-29-20(16)8-14)6-3-13-2-1-7-25-11-13/h1-9,11-12,18H,10H2,(H,28,29)(H,26,27,30)/b6-3+/t18-,23-/m0/s1.
What are the key properties of (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one has a molecular weight of 458.32 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-bromo-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 67954657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).