5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one

C23H27BrN2O2 — CID 71020516

IUPAC5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNCC(O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C23H27BrN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20?,21-/m0/s1
InChIKeyBJIOSBFRCFKRCZ-LBAQZLPGSA-N
MW443.39 g/mol
LogP4.32
Rot. Bonds5

About 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one

5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 71020516) has the molecular formula C23H27BrN2O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID71020516
Molecular FormulaC23H27BrN2O2
Molecular Weight443.39 g/mol
Exact Mass442.13
IUPAC Name5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one
SMILESCNCC(O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Br)ccc21
InChIInChI=1S/C23H27BrN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20?,21-/m0/s1
InChIKeyBJIOSBFRCFKRCZ-LBAQZLPGSA-N
XLogP4.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one (CID 71020516) is 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one is CNCC(O)[C@H](c1ccccc1)N1C(=O)C2(CCCCC2)c2cc(Br)ccc21.
What is the InChIKey of 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is BJIOSBFRCFKRCZ-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H27BrN2O2/c1-25-15-20(27)21(16-8-4-2-5-9-16)26-19-11-10-17(24)14-18(19)23(22(26)28)12-6-3-7-13-23/h2,4-5,8-11,14,20-21,25,27H,3,6-7,12-13,15H2,1H3/t20?,21-/m0/s1.
What are the key properties of 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one?
5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 443.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-1'-[(1S)-2-hydroxy-3-(methylamino)-1-phenylpropyl]spiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 71020516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).