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

C29H28N4O — CID 58486258

IUPAC(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
InChIInChI=1S/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/m0/s1
InChIKeyRBHLIUIZXOCECI-WCJYFFLOSA-N
MW448.57 g/mol
LogP5.20
Rot. Bonds5

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

(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58486258) has the molecular formula C29H28N4O and a molecular weight of 448.57 g/mol. Its IUPAC name is (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58486258
Molecular FormulaC29H28N4O
Molecular Weight448.57 g/mol
Exact Mass448.23
IUPAC Name(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
SMILESCN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
InChIInChI=1S/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/m0/s1
InChIKeyRBHLIUIZXOCECI-WCJYFFLOSA-N
XLogP5.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (CID 58486258) is (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1.
What is the InChIKey of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is RBHLIUIZXOCECI-WCJYFFLOSA-N. The full InChI is InChI=1S/C29H28N4O/c1-32(2)18-20-10-8-19(9-11-20)12-15-25-22-14-13-21(16-26(22)31-30-25)24-17-29(24)23-6-4-5-7-27(23)33(3)28(29)34/h4-16,24H,17-18H2,1-3H3,(H,30,31)/b15-12+/t24-,29-/m0/s1.
What are the key properties of (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 448.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58486258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).