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

C28H24ClN3O3 — CID 59657586

IUPAC2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21)c1ccccn1
InChIInChI=1S/C28H24ClN3O3/c29-20-8-9-21-22(16-32(25(21)15-20)17-26(33)24-7-3-4-12-30-24)27(34)31-13-10-28(11-14-31)23-6-2-1-5-19(23)18-35-28/h1-9,12,15-16H,10-11,13-14,17-18H2
InChIKeyFBARGSWVYPWECF-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.23
Rot. Bonds4

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

2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone (PubChem CID 59657586) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
PubChem CID59657586
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21)c1ccccn1
InChIInChI=1S/C28H24ClN3O3/c29-20-8-9-21-22(16-32(25(21)15-20)17-26(33)24-7-3-4-12-30-24)27(34)31-13-10-28(11-14-31)23-6-2-1-5-19(23)18-35-28/h1-9,12,15-16H,10-11,13-14,17-18H2
InChIKeyFBARGSWVYPWECF-UHFFFAOYSA-N
XLogP5.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone (CID 59657586) is 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone is O=C(Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21)c1ccccn1.
What is the InChIKey of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone?
The InChIKey is FBARGSWVYPWECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c29-20-8-9-21-22(16-32(25(21)15-20)17-26(33)24-7-3-4-12-30-24)27(34)31-13-10-28(11-14-31)23-6-2-1-5-19(23)18-35-28/h1-9,12,15-16H,10-11,13-14,17-18H2.
What are the key properties of 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone?
2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone has a molecular weight of 485.97 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 59657586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).