(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one

C26H24N2O4 — CID 71657988

IUPAC(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(c3ccccc31)[C@@H](O)C[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-27-21-15-9-8-14-20(21)26(25(27)30)22(29)16-19(17-10-4-2-5-11-17)24(28(31)32)23(26)18-12-6-3-7-13-18/h2-15,19,22-24,29H,16H2,1H3/t19-,22-,23-,24-,26-/m0/s1
InChIKeyFBJIGSGKNAXMOZ-VNJQJXRGSA-N
MW428.49 g/mol
LogP3.88
Rot. Bonds3

About (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one

(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one (PubChem CID 71657988) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
PubChem CID71657988
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one
SMILESCN1C(=O)[C@@]2(c3ccccc31)[C@@H](O)C[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C26H24N2O4/c1-27-21-15-9-8-14-20(21)26(25(27)30)22(29)16-19(17-10-4-2-5-11-17)24(28(31)32)23(26)18-12-6-3-7-13-18/h2-15,19,22-24,29H,16H2,1H3/t19-,22-,23-,24-,26-/m0/s1
InChIKeyFBJIGSGKNAXMOZ-VNJQJXRGSA-N
XLogP3.88
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one?
The IUPAC name of (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one (CID 71657988) is (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one.
What is the SMILES notation for (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one?
The canonical SMILES for (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one is CN1C(=O)[C@@]2(c3ccccc31)[C@@H](O)C[C@@H](c1ccccc1)[C@H]([N+](=O)[O-])[C@@H]2c1ccccc1.
What is the InChIKey of (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one?
The InChIKey is FBJIGSGKNAXMOZ-VNJQJXRGSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-27-21-15-9-8-14-20(21)26(25(27)30)22(29)16-19(17-10-4-2-5-11-17)24(28(31)32)23(26)18-12-6-3-7-13-18/h2-15,19,22-24,29H,16H2,1H3/t19-,22-,23-,24-,26-/m0/s1.
What are the key properties of (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one?
(1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one has a molecular weight of 428.49 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6S)-6-hydroxy-1'-methyl-3-nitro-2,4-diphenylspiro[cyclohexane-1,3'-indole]-2'-one is sourced from PubChem (CID 71657988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).