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

C29H28N4O2 — CID 123675562

IUPAC(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(C=Cc4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1
InChIKeyDKVKUPRCFKTRIY-PEFOLFAWSA-N
MW464.57 g/mol
LogP5.18
Rot. Bonds6

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

(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 123675562) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID123675562
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESCOc1ccc2c(c1)[C@]1(CC1c1ccc3c(C=Cc4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIInChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1
InChIKeyDKVKUPRCFKTRIY-PEFOLFAWSA-N
XLogP5.18
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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)-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
(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)-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
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-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 70661827
(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
(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)-5-methoxy-2'-[3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one;2,2,2-trifluoroacetic acid
CID 67446483
(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'S,3R)-2'-[3-[2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 67448620

Frequently Asked Questions

What is the IUPAC name of (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (CID 123675562) is (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is COc1ccc2c(c1)[C@]1(CC1c1ccc3c(C=Cc4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2.
What is the InChIKey of (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is DKVKUPRCFKTRIY-PEFOLFAWSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/t24?,29-/m0/s1.
What are the key properties of (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one?
(3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 464.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2'-[3-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 123675562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).