(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C31H31N5O2 — CID 67446346

IUPAC(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H31N5O2/c1-38-23-9-12-28-25(16-23)31(30(37)33-28)17-26(31)21-7-10-24-27(34-35-29(24)15-21)11-6-20-5-8-22(32-18-20)19-36-13-3-2-4-14-36/h5-12,15-16,18,26H,2-4,13-14,17,19H2,1H3,(H,33,37)(H,34,35)/b11-6+/t26-,31-/m0/s1
InChIKeyLLWIMNNGCHBSEF-OTQKXZBHSA-N
MW505.62 g/mol
LogP5.50
Rot. Bonds6

About (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 67446346) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID67446346
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H31N5O2/c1-38-23-9-12-28-25(16-23)31(30(37)33-28)17-26(31)21-7-10-24-27(34-35-29(24)15-21)11-6-20-5-8-22(32-18-20)19-36-13-3-2-4-14-36/h5-12,15-16,18,26H,2-4,13-14,17,19H2,1H3,(H,33,37)(H,34,35)/b11-6+/t26-,31-/m0/s1
InChIKeyLLWIMNNGCHBSEF-OTQKXZBHSA-N
XLogP5.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 67446346) is (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)nc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is LLWIMNNGCHBSEF-OTQKXZBHSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-38-23-9-12-28-25(16-23)31(30(37)33-28)17-26(31)21-7-10-24-27(34-35-29(24)15-21)11-6-20-5-8-22(32-18-20)19-36-13-3-2-4-14-36/h5-12,15-16,18,26H,2-4,13-14,17,19H2,1H3,(H,33,37)(H,34,35)/b11-6+/t26-,31-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 505.62 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-5-methoxy-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 67446346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).