(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

C32H32N4O3 — CID 58486278

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIInChI=1S/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/m0/s1
InChIKeyCFVRISSXNGRSCL-PPDHBDSZSA-N
MW520.63 g/mol
LogP4.98
Rot. Bonds6

About (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

(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 (PubChem CID 58486278) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58486278
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIInChI=1S/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/m0/s1
InChIKeyCFVRISSXNGRSCL-PPDHBDSZSA-N
XLogP4.98
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 58486278) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C.
What is the InChIKey of (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?
The InChIKey is CFVRISSXNGRSCL-PPDHBDSZSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58486278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).