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

C30H31N5O2 — CID 58486208

IUPAC(2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H31N5O2/c1-17-15-35(16-18(2)31-17)21-7-4-19(5-8-21)28-23-10-6-20(12-27(23)33-34-28)25-14-30(25)24-13-22(37-3)9-11-26(24)32-29(30)36/h4-13,17-18,25,31H,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,18+,25-,30-/m0/s1
InChIKeyOMFRMSODXLGAQT-NMMAUKDOSA-N
MW493.61 g/mol
LogP4.80
Rot. Bonds4

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

(2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 58486208) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID58486208
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name(2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C30H31N5O2/c1-17-15-35(16-18(2)31-17)21-7-4-19(5-8-21)28-23-10-6-20(12-27(23)33-34-28)25-14-30(25)24-13-22(37-3)9-11-26(24)32-29(30)36/h4-13,17-18,25,31H,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,18+,25-,30-/m0/s1
InChIKeyOMFRMSODXLGAQT-NMMAUKDOSA-N
XLogP4.80
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 58486208) is (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is OMFRMSODXLGAQT-NMMAUKDOSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-17-15-35(16-18(2)31-17)21-7-4-19(5-8-21)28-23-10-6-20(12-27(23)33-34-28)25-14-30(25)24-13-22(37-3)9-11-26(24)32-29(30)36/h4-13,17-18,25,31H,14-16H2,1-3H3,(H,32,36)(H,33,34)/t17-,18+,25-,30-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-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 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-2'-[3-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 58486208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).