(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]

C27H30N2O2S — CID 101406340

IUPAC(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CC4(CC3C)C[C@H]3C=C[C@@H]4C3)c3ccccc32)cc1
InChIInChI=1S/C27H30N2O2S/c1-19-7-11-24(12-8-19)32(30,31)29-17-22(25-5-3-4-6-26(25)29)16-28-18-27(14-20(28)2)15-21-9-10-23(27)13-21/h3-12,17,20-21,23H,13-16,18H2,1-2H3/t20?,21-,23+,27?/m0/s1
InChIKeyOMPAIVMYNPMMQO-MEORGVRBSA-N
MW446.62 g/mol
LogP5.36
Rot. Bonds4

About (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]

(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] (PubChem CID 101406340) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine].

Molecular Properties

Compound Name(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
PubChem CID101406340
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CC4(CC3C)C[C@H]3C=C[C@@H]4C3)c3ccccc32)cc1
InChIInChI=1S/C27H30N2O2S/c1-19-7-11-24(12-8-19)32(30,31)29-17-22(25-5-3-4-6-26(25)29)16-28-18-27(14-20(28)2)15-21-9-10-23(27)13-21/h3-12,17,20-21,23H,13-16,18H2,1-2H3/t20?,21-,23+,27?/m0/s1
InChIKeyOMPAIVMYNPMMQO-MEORGVRBSA-N
XLogP5.36
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The IUPAC name of (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] (CID 101406340) is (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine].
What is the SMILES notation for (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The canonical SMILES for (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] is Cc1ccc(S(=O)(=O)n2cc(CN3CC4(CC3C)C[C@H]3C=C[C@@H]4C3)c3ccccc32)cc1.
What is the InChIKey of (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The InChIKey is OMPAIVMYNPMMQO-MEORGVRBSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-19-7-11-24(12-8-19)32(30,31)29-17-22(25-5-3-4-6-26(25)29)16-28-18-27(14-20(28)2)15-21-9-10-23(27)13-21/h3-12,17,20-21,23H,13-16,18H2,1-2H3/t20?,21-,23+,27?/m0/s1.
What are the key properties of (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] has a molecular weight of 446.62 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] is sourced from PubChem (CID 101406340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).