1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C27H21ClFN3O3 — CID 59657693

IUPAC1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cn(Cc4ccncc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C27H21ClFN3O3/c28-18-1-3-20-22(16-32(24(20)13-18)15-17-5-9-30-10-6-17)25(33)31-11-7-27(8-12-31)23-4-2-19(29)14-21(23)26(34)35-27/h1-6,9-10,13-14,16H,7-8,11-12,15H2
InChIKeyDXOFRUHIAOZMIB-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.18
Rot. Bonds3

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

1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 59657693) has the molecular formula C27H21ClFN3O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID59657693
Molecular FormulaC27H21ClFN3O3
Molecular Weight489.93 g/mol
Exact Mass489.13
IUPAC Name1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(C(=O)c3cn(Cc4ccncc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21
InChIInChI=1S/C27H21ClFN3O3/c28-18-1-3-20-22(16-32(24(20)13-18)15-17-5-9-30-10-6-17)25(33)31-11-7-27(8-12-31)23-4-2-19(29)14-21(23)26(34)35-27/h1-6,9-10,13-14,16H,7-8,11-12,15H2
InChIKeyDXOFRUHIAOZMIB-UHFFFAOYSA-N
XLogP5.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 142693629
1'-[6-chloro-1-[(3-fluorooxetan-3-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657700
1'-[6-chloro-1-(2-morpholin-4-yl-2-oxoethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657615
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'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657673
2-[6-chloro-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetonitrile
CID 15953020
[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone
CID 70319943
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

Frequently Asked Questions

What is the IUPAC name of 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 59657693) is 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(C(=O)c3cn(Cc4ccncc4)c4cc(Cl)ccc34)CC2)c2ccc(F)cc21.
What is the InChIKey of 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is DXOFRUHIAOZMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN3O3/c28-18-1-3-20-22(16-32(24(20)13-18)15-17-5-9-30-10-6-17)25(33)31-11-7-27(8-12-31)23-4-2-19(29)14-21(23)26(34)35-27/h1-6,9-10,13-14,16H,7-8,11-12,15H2.
What are the key properties of 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 489.93 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 59657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).