(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

C30H30N6O2 — CID 58486154

IUPAC(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-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(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/m1/s1
InChIKeyXMHCFCMVNKTYOH-XFGYKPTDSA-N
MW506.61 g/mol
LogP4.27
Rot. Bonds5

About (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one

(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486154) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486154
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-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(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/m1/s1
InChIKeyXMHCFCMVNKTYOH-XFGYKPTDSA-N
XLogP4.27
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486154) is (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-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(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is XMHCFCMVNKTYOH-XFGYKPTDSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-35-11-13-36(14-12-35)28-10-4-19(18-31-28)3-8-25-22-7-5-20(15-27(22)34-33-25)24-17-30(24)23-16-21(38-2)6-9-26(23)32-29(30)37/h3-10,15-16,18,24H,11-14,17H2,1-2H3,(H,32,37)(H,33,34)/b8-3+/t24-,30-/m1/s1.
What are the key properties of (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 506.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).