tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate

C27H29ClN2O4 — CID 59657509

IUPACtert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C27H29ClN2O4/c1-26(2,3)34-24(31)16-30-15-21(20-9-8-19(28)14-23(20)30)25(32)29-12-10-27(11-13-29)22-7-5-4-6-18(22)17-33-27/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyFHHXPSDINDLCEF-UHFFFAOYSA-N
MW480.99 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate

tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate (PubChem CID 59657509) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
PubChem CID59657509
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Nametert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21
InChIInChI=1S/C27H29ClN2O4/c1-26(2,3)34-24(31)16-30-15-21(20-9-8-19(28)14-23(20)30)25(32)29-12-10-27(11-13-29)22-7-5-4-6-18(22)17-33-27/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyFHHXPSDINDLCEF-UHFFFAOYSA-N
XLogP5.30
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate (CID 59657509) is tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
The InChIKey is FHHXPSDINDLCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4/c1-26(2,3)34-24(31)16-30-15-21(20-9-8-19(28)14-23(20)30)25(32)29-12-10-27(11-13-29)22-7-5-4-6-18(22)17-33-27/h4-9,14-15H,10-13,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate?
tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate has a molecular weight of 480.99 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate is sourced from PubChem (CID 59657509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).