(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride

C32H33ClN4O — CID 67447343

IUPAC(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride
SMILESCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c2)c2ccccc21.Cl
InChIInChI=1S/C32H32N4O.ClH/c1-35-30-8-4-3-7-26(30)32(31(35)37)20-27(32)24-14-15-25-28(33-34-29(25)19-24)16-13-22-9-11-23(12-10-22)21-36-17-5-2-6-18-36;/h3-4,7-16,19,27H,2,5-6,17-18,20-21H2,1H3,(H,33,34);1H/b16-13+;/t27-,32-;/m0./s1
InChIKeySUUQHSLGBZOJLP-LRUULUPNSA-N
MW525.10 g/mol
LogP6.54
Rot. Bonds5

About (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride

(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride (PubChem CID 67447343) has the molecular formula C32H33ClN4O and a molecular weight of 525.10 g/mol. Its IUPAC name is (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride
PubChem CID67447343
Molecular FormulaC32H33ClN4O
Molecular Weight525.10 g/mol
Exact Mass524.23
IUPAC Name(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride
SMILESCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c2)c2ccccc21.Cl
InChIInChI=1S/C32H32N4O.ClH/c1-35-30-8-4-3-7-26(30)32(31(35)37)20-27(32)24-14-15-25-28(33-34-29(25)19-24)16-13-22-9-11-23(12-10-22)21-36-17-5-2-6-18-36;/h3-4,7-16,19,27H,2,5-6,17-18,20-21H2,1H3,(H,33,34);1H/b16-13+;/t27-,32-;/m0./s1
InChIKeySUUQHSLGBZOJLP-LRUULUPNSA-N
XLogP6.54
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride?
The IUPAC name of (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride (CID 67447343) is (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride is CN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c2)c2ccccc21.Cl.
What is the InChIKey of (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride?
The InChIKey is SUUQHSLGBZOJLP-LRUULUPNSA-N. The full InChI is InChI=1S/C32H32N4O.ClH/c1-35-30-8-4-3-7-26(30)32(31(35)37)20-27(32)24-14-15-25-28(33-34-29(25)19-24)16-13-22-9-11-23(12-10-22)21-36-17-5-2-6-18-36;/h3-4,7-16,19,27H,2,5-6,17-18,20-21H2,1H3,(H,33,34);1H/b16-13+;/t27-,32-;/m0./s1.
What are the key properties of (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride?
(1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride has a molecular weight of 525.10 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1'-methyl-2-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 67447343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).