ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate

C22H30ClIN2O3 — CID 88892239

IUPACethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate
SMILESCCOC(=O)I1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C22H30ClIN2O3/c1-3-29-21(28)24-10-6-18(7-11-24)25-12-8-22(9-13-25)15-26(16(2)27)20-5-4-17(23)14-19(20)22/h4-5,14,18H,3,6-13,15H2,1-2H3
InChIKeyCRKIYIGMEQHFAE-UHFFFAOYSA-N
MW532.85 g/mol
LogP4.87
Rot. Bonds3

About ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate

ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate (PubChem CID 88892239) has the molecular formula C22H30ClIN2O3 and a molecular weight of 532.85 g/mol. Its IUPAC name is ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate
PubChem CID88892239
Molecular FormulaC22H30ClIN2O3
Molecular Weight532.85 g/mol
Exact Mass532.10
IUPAC Nameethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate
SMILESCCOC(=O)I1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C22H30ClIN2O3/c1-3-29-21(28)24-10-6-18(7-11-24)25-12-8-22(9-13-25)15-26(16(2)27)20-5-4-17(23)14-19(20)22/h4-5,14,18H,3,6-13,15H2,1-2H3
InChIKeyCRKIYIGMEQHFAE-UHFFFAOYSA-N
XLogP4.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate?
The IUPAC name of ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate (CID 88892239) is ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate?
The canonical SMILES for ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate is CCOC(=O)I1CCC(N2CCC3(CC2)CN(C(C)=O)c2ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate?
The InChIKey is CRKIYIGMEQHFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClIN2O3/c1-3-29-21(28)24-10-6-18(7-11-24)25-12-8-22(9-13-25)15-26(16(2)27)20-5-4-17(23)14-19(20)22/h4-5,14,18H,3,6-13,15H2,1-2H3.
What are the key properties of ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate?
ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate has a molecular weight of 532.85 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-acetyl-5-chlorospiro[2H-indole-3,4'-piperidine]-1'-yl)-1λ3-iodinane-1-carboxylate is sourced from PubChem (CID 88892239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).