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

C29H29N5O2 — CID 58486186

IUPAC(2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H29N5O2/c1-33-11-13-34(14-12-33)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)31-32-27)24-17-29(24)23-16-21(36-2)8-10-25(23)30-28(29)35/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,30,35)(H,31,32)/t24-,29-/m0/s1
InChIKeyZSMPGSBOZTVRAJ-OUTSHDOLSA-N
MW479.58 g/mol
LogP4.37
Rot. Bonds4

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

(2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486186) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486186
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H29N5O2/c1-33-11-13-34(14-12-33)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)31-32-27)24-17-29(24)23-16-21(36-2)8-10-25(23)30-28(29)35/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,30,35)(H,31,32)/t24-,29-/m0/s1
InChIKeyZSMPGSBOZTVRAJ-OUTSHDOLSA-N
XLogP4.37
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486186) is (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is ZSMPGSBOZTVRAJ-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-33-11-13-34(14-12-33)20-6-3-18(4-7-20)27-22-9-5-19(15-26(22)31-32-27)24-17-29(24)23-16-21(36-2)8-10-25(23)30-28(29)35/h3-10,15-16,24H,11-14,17H2,1-2H3,(H,30,35)(H,31,32)/t24-,29-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 479.58 g/mol, XLogP of 4.37, 4 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-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).