1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C26H22ClFN4O3 — CID 142693629

IUPAC1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCn1cnc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c1
InChIInChI=1S/C26H22ClFN4O3/c1-30-12-18(29-15-30)13-32-14-21(19-4-2-16(27)10-23(19)32)24(33)31-8-6-26(7-9-31)22-5-3-17(28)11-20(22)25(34)35-26/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyYZCDOYFEACVCHG-UHFFFAOYSA-N
MW492.94 g/mol
LogP4.52
Rot. Bonds3

About 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 142693629) has the molecular formula C26H22ClFN4O3 and a molecular weight of 492.94 g/mol. Its IUPAC name is 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID142693629
Molecular FormulaC26H22ClFN4O3
Molecular Weight492.94 g/mol
Exact Mass492.14
IUPAC Name1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCn1cnc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c1
InChIInChI=1S/C26H22ClFN4O3/c1-30-12-18(29-15-30)13-32-14-21(19-4-2-16(27)10-23(19)32)24(33)31-8-6-26(7-9-31)22-5-3-17(28)11-20(22)25(34)35-26/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyYZCDOYFEACVCHG-UHFFFAOYSA-N
XLogP4.52
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657693
1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657653
1'-[6-chloro-1-(2-morpholin-4-yl-2-oxoethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657615
1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657673
prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
CID 89379489
1'-[6-chloro-1-[(3-fluorooxetan-3-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657700
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
CID 15953020
1'-[6-chloro-2-(morpholine-4-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952809
2-[[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]methyl]morpholine-4-carboxylic acid
CID 69016185
[6-chloro-1-(pyrazin-2-ylmethyl)indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 59657629
1'-[6-chloro-2-(piperidine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952918
1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 143391041

Frequently Asked Questions

What is the IUPAC name of 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 142693629) is 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is Cn1cnc(Cn2cc(C(=O)N3CCC4(CC3)OC(=O)c3cc(F)ccc34)c3ccc(Cl)cc32)c1.
What is the InChIKey of 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is YZCDOYFEACVCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3/c1-30-12-18(29-15-30)13-32-14-21(19-4-2-16(27)10-23(19)32)24(33)31-8-6-26(7-9-31)22-5-3-17(28)11-20(22)25(34)35-26/h2-5,10-12,14-15H,6-9,13H2,1H3.
What are the key properties of 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 492.94 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 142693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).