(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde

C28H28N2O4S — CID 132603413

IUPAC(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde
SMILESCOc1ccc(CN2C[C@@]3(CCN(S(=O)(=O)c4ccc(C)cc4)/C3=C\C=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O4S/c1-21-7-13-24(14-8-21)35(32,33)30-17-16-28(27(30)15-18-31)20-29(26-6-4-3-5-25(26)28)19-22-9-11-23(34-2)12-10-22/h3-15,18H,16-17,19-20H2,1-2H3/b27-15-/t28-/m0/s1
InChIKeyJEPZNXGVMTYIDA-QICARQTCSA-N
MW488.61 g/mol
LogP4.44
Rot. Bonds6

About (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde

(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde (PubChem CID 132603413) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde
PubChem CID132603413
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Name(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde
SMILESCOc1ccc(CN2C[C@@]3(CCN(S(=O)(=O)c4ccc(C)cc4)/C3=C\C=O)c3ccccc32)cc1
InChIInChI=1S/C28H28N2O4S/c1-21-7-13-24(14-8-21)35(32,33)30-17-16-28(27(30)15-18-31)20-29(26-6-4-3-5-25(26)28)19-22-9-11-23(34-2)12-10-22/h3-15,18H,16-17,19-20H2,1-2H3/b27-15-/t28-/m0/s1
InChIKeyJEPZNXGVMTYIDA-QICARQTCSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde (CID 132603413) is (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde is COc1ccc(CN2C[C@@]3(CCN(S(=O)(=O)c4ccc(C)cc4)/C3=C\C=O)c3ccccc32)cc1.
What is the InChIKey of (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde?
The InChIKey is JEPZNXGVMTYIDA-QICARQTCSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-21-7-13-24(14-8-21)35(32,33)30-17-16-28(27(30)15-18-31)20-29(26-6-4-3-5-25(26)28)19-22-9-11-23(34-2)12-10-22/h3-15,18H,16-17,19-20H2,1-2H3/b27-15-/t28-/m0/s1.
What are the key properties of (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde?
(2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde has a molecular weight of 488.61 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3R)-1-[(4-methoxyphenyl)methyl]-1'-(4-methylphenyl)sulfonylspiro[2H-indole-3,3'-pyrrolidine]-2'-ylidene]acetaldehyde is sourced from PubChem (CID 132603413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).