1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C29H25FN2O3 — CID 15952711

IUPAC1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1c(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H25FN2O3/c1-19-26(22-9-5-6-10-25(22)32(19)18-20-7-3-2-4-8-20)27(33)31-15-13-29(14-16-31)24-12-11-21(30)17-23(24)28(34)35-29/h2-12,17H,13-16,18H2,1H3
InChIKeyKRRNEGKWVYOJQT-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.44
Rot. Bonds3

About 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 15952711) has the molecular formula C29H25FN2O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID15952711
Molecular FormulaC29H25FN2O3
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCc1c(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C29H25FN2O3/c1-19-26(22-9-5-6-10-25(22)32(19)18-20-7-3-2-4-8-20)27(33)31-15-13-29(14-16-31)24-12-11-21(30)17-23(24)28(34)35-29/h2-12,17H,13-16,18H2,1H3
InChIKeyKRRNEGKWVYOJQT-UHFFFAOYSA-N
XLogP5.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Related Compounds

1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
1-[1-Naphthalenyl(oxo)methyl]-3-indolecarboxylic acid methyl ester
CID 2016258
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
1H-indol-3-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 15952030
(1-benzyl-2-methylindol-3-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 15953022
(4-Benzyl-4-hydroxypiperidin-1-yl)-(1-benzyl-2-methylindol-3-yl)methanone
CID 59429650
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
CID 118436458
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436469
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indole-3-carboxylate
CID 118436681
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436771
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CID 162584

Frequently Asked Questions

What is the IUPAC name of 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 15952711) is 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is Cc1c(C(=O)N2CCC3(CC2)OC(=O)c2cc(F)ccc23)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is KRRNEGKWVYOJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3/c1-19-26(22-9-5-6-10-25(22)32(19)18-20-7-3-2-4-8-20)27(33)31-15-13-29(14-16-31)24-12-11-21(30)17-23(24)28(34)35-29/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 468.53 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 15952711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).