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

C28H27N5O2 — CID 67448476

IUPAC(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C28H27N5O2/c1-35-20-7-9-24-22(15-20)28(27(34)30-24)16-23(28)18-4-8-21-25(14-18)31-32-26(21)17-2-5-19(6-3-17)33-12-10-29-11-13-33/h2-9,14-15,23,29H,10-13,16H2,1H3,(H,30,34)(H,31,32)/t23-,28-/m0/s1
InChIKeyCHTYRUHQWURFTA-FIPFOOKPSA-N
MW465.56 g/mol
LogP4.03
Rot. Bonds4

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

(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 67448476) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID67448476
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C28H27N5O2/c1-35-20-7-9-24-22(15-20)28(27(34)30-24)16-23(28)18-4-8-21-25(14-18)31-32-26(21)17-2-5-19(6-3-17)33-12-10-29-11-13-33/h2-9,14-15,23,29H,10-13,16H2,1H3,(H,30,34)(H,31,32)/t23-,28-/m0/s1
InChIKeyCHTYRUHQWURFTA-FIPFOOKPSA-N
XLogP4.03
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 67448476) is (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-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-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is CHTYRUHQWURFTA-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-35-20-7-9-24-22(15-20)28(27(34)30-24)16-23(28)18-4-8-21-25(14-18)31-32-26(21)17-2-5-19(6-3-17)33-12-10-29-11-13-33/h2-9,14-15,23,29H,10-13,16H2,1H3,(H,30,34)(H,31,32)/t23-,28-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 465.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 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-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 67448476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).