(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one

C33H34N4O3 — CID 167436879

IUPAC(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCC(C)(O)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C33H34N4O3/c1-32(39)13-15-37(16-14-32)20-22-5-3-21(4-6-22)7-11-28-25-10-8-23(17-30(25)36-35-28)27-19-33(27)26-18-24(40-2)9-12-29(26)34-31(33)38/h3-12,17-18,27,39H,13-16,19-20H2,1-2H3,(H,34,38)(H,35,36)/b11-7+/t27-,33-/m0/s1
InChIKeyZSLSGHMLNKDQFU-GNKZXSBDSA-N
MW534.66 g/mol
LogP5.47
Rot. Bonds6

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

(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 167436879) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID167436879
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCC(C)(O)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C33H34N4O3/c1-32(39)13-15-37(16-14-32)20-22-5-3-21(4-6-22)7-11-28-25-10-8-23(17-30(25)36-35-28)27-19-33(27)26-18-24(40-2)9-12-29(26)34-31(33)38/h3-12,17-18,27,39H,13-16,19-20H2,1-2H3,(H,34,38)(H,35,36)/b11-7+/t27-,33-/m0/s1
InChIKeyZSLSGHMLNKDQFU-GNKZXSBDSA-N
XLogP5.47
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2'-[3-[(E)-2-[4-(1,4-oxazepan-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90849602
2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 137364451
(2'S,3R)-5-methoxy-2'-[3-[(E)-2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 167436867
(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123675562
(3R)-5-methoxy-2'-[3-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67978709
(3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486275
(2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;(2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;(1R,2S)-5'-methoxy-1'-methyl-2-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162261512
(2'R,3S)-5-methoxy-2'-[3-[(E)-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486154
(2'S,3R)-2'-[3-[(E)-2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67447207
(2'S,3R)-2'-[3-[(E)-2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67954674
2'-[3-[(E)-2-[4-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123730461
(2'S,3R)-2'-[3-[2-[5-[(dimethylamino)methyl]thiophen-3-yl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 123861443

Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 167436879) is (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCC(C)(O)CC5)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is ZSLSGHMLNKDQFU-GNKZXSBDSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-32(39)13-15-37(16-14-32)20-22-5-3-21(4-6-22)7-11-28-25-10-8-23(17-30(25)36-35-28)27-19-33(27)26-18-24(40-2)9-12-29(26)34-31(33)38/h3-12,17-18,27,39H,13-16,19-20H2,1-2H3,(H,34,38)(H,35,36)/b11-7+/t27-,33-/m0/s1.
What are the key properties of (2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(2'S,3R)-2'-[3-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 534.66 g/mol, XLogP of 5.47, 6 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-[(E)-2-[4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 167436879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).