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

C30H30N6O — CID 58486297

IUPAC(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
InChIInChI=1S/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/m0/s1
InChIKeyJZIZUMLXHJPWJH-WQRKFILVSA-N
MW490.61 g/mol
LogP4.28
Rot. Bonds4

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

(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58486297) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58486297
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
InChIInChI=1S/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/m0/s1
InChIKeyJZIZUMLXHJPWJH-WQRKFILVSA-N
XLogP4.28
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (CID 58486297) is (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one is CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1.
What is the InChIKey of (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is JZIZUMLXHJPWJH-WQRKFILVSA-N. The full InChI is InChI=1S/C30H30N6O/c1-34-13-15-36(16-14-34)28-12-8-20(19-31-28)7-11-25-22-10-9-21(17-26(22)33-32-25)24-18-30(24)23-5-3-4-6-27(23)35(2)29(30)37/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,32,33)/b11-7+/t24-,30-/m0/s1.
What are the key properties of (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 490.61 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1'-methyl-2-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58486297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).