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

C31H33N5O2 — CID 56959834

IUPAC(2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H33N5O2/c1-18-16-36(17-19(2)35(18)3)22-8-5-20(6-9-22)29-24-11-7-21(13-28(24)33-34-29)26-15-31(26)25-14-23(38-4)10-12-27(25)32-30(31)37/h5-14,18-19,26H,15-17H2,1-4H3,(H,32,37)(H,33,34)/t18-,19+,26-,31-/m0/s1
InChIKeyFFOQLJWKGYSHPM-UQLUVGJCSA-N
MW507.64 g/mol
LogP5.14
Rot. Bonds4

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

(2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 56959834) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is (2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID56959834
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name(2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C31H33N5O2/c1-18-16-36(17-19(2)35(18)3)22-8-5-20(6-9-22)29-24-11-7-21(13-28(24)33-34-29)26-15-31(26)25-14-23(38-4)10-12-27(25)32-30(31)37/h5-14,18-19,26H,15-17H2,1-4H3,(H,32,37)(H,33,34)/t18-,19+,26-,31-/m0/s1
InChIKeyFFOQLJWKGYSHPM-UQLUVGJCSA-N
XLogP5.14
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.14
H-Bond Donors ≤ 52
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-[(3R,5S)-3,4,5-trimethylpiperazin-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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 56959834) is (2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-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-[(3R,5S)-3,4,5-trimethylpiperazin-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-[(3R,5S)-3,4,5-trimethylpiperazin-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(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is FFOQLJWKGYSHPM-UQLUVGJCSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-18-16-36(17-19(2)35(18)3)22-8-5-20(6-9-22)29-24-11-7-21(13-28(24)33-34-29)26-15-31(26)25-14-23(38-4)10-12-27(25)32-30(31)37/h5-14,18-19,26H,15-17H2,1-4H3,(H,32,37)(H,33,34)/t18-,19+,26-,31-/m0/s1.
What are the key properties of (2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-5-methoxy-2'-[3-[4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 507.64 g/mol, XLogP of 5.14, 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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 56959834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).