(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C27H26N6O — CID 58486228

IUPAC(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cn2)CC1
InChIInChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)24-9-7-18(16-28-24)25-19-8-6-17(14-23(19)30-31-25)21-15-27(21)20-4-2-3-5-22(20)29-26(27)34/h2-9,14,16,21H,10-13,15H2,1H3,(H,29,34)(H,30,31)/t21-,27-/m0/s1
InChIKeyIKVNNBYIDXRNMG-IDISGSTGSA-N
MW450.55 g/mol
LogP3.75
Rot. Bonds3

About (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486228) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486228
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cn2)CC1
InChIInChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)24-9-7-18(16-28-24)25-19-8-6-17(14-23(19)30-31-25)21-15-27(21)20-4-2-3-5-22(20)29-26(27)34/h2-9,14,16,21H,10-13,15H2,1H3,(H,29,34)(H,30,31)/t21-,27-/m0/s1
InChIKeyIKVNNBYIDXRNMG-IDISGSTGSA-N
XLogP3.75
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486228) is (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cn2)CC1.
What is the InChIKey of (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is IKVNNBYIDXRNMG-IDISGSTGSA-N. The full InChI is InChI=1S/C27H26N6O/c1-32-10-12-33(13-11-32)24-9-7-18(16-28-24)25-19-8-6-17(14-23(19)30-31-25)21-15-27(21)20-4-2-3-5-22(20)29-26(27)34/h2-9,14,16,21H,10-13,15H2,1H3,(H,29,34)(H,30,31)/t21-,27-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 450.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).