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

C30H31N5O2 — CID 58486223

IUPAC(2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-3-34-12-14-35(15-13-34)21-7-4-19(5-8-21)28-23-10-6-20(16-27(23)32-33-28)25-18-30(25)24-17-22(37-2)9-11-26(24)31-29(30)36/h4-11,16-17,25H,3,12-15,18H2,1-2H3,(H,31,36)(H,32,33)/t25-,30-/m0/s1
InChIKeyDTPIGHJZEZDEAO-QCDSWUKFSA-N
MW493.61 g/mol
LogP4.76
Rot. Bonds5

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

(2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486223) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486223
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1
InChIInChI=1S/C30H31N5O2/c1-3-34-12-14-35(15-13-34)21-7-4-19(5-8-21)28-23-10-6-20(16-27(23)32-33-28)25-18-30(25)24-17-22(37-2)9-11-26(24)31-29(30)36/h4-11,16-17,25H,3,12-15,18H2,1-2H3,(H,31,36)(H,32,33)/t25-,30-/m0/s1
InChIKeyDTPIGHJZEZDEAO-QCDSWUKFSA-N
XLogP4.76
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[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)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486223) is (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is CCN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC)cc56)ccc34)cc2)CC1.
What is the InChIKey of (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is DTPIGHJZEZDEAO-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-34-12-14-35(15-13-34)21-7-4-19(5-8-21)28-23-10-6-20(16-27(23)32-33-28)25-18-30(25)24-17-22(37-2)9-11-26(24)31-29(30)36/h4-11,16-17,25H,3,12-15,18H2,1-2H3,(H,31,36)(H,32,33)/t25-,30-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 493.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).