[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone

C29H28FN3O — CID 135268146

IUPAC[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone
SMILESC/N=C/c1cccc(C(=O)N2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H28FN3O/c1-31-18-22-5-4-6-24(17-22)29(34)32-15-13-23(14-16-32)27-20-33(28-8-3-2-7-26(27)28)19-21-9-11-25(30)12-10-21/h2-12,17-18,20,23H,13-16,19H2,1H3/b31-18+
InChIKeyGCCFIOOLTDQIFM-FDAWAROLSA-N
MW453.56 g/mol
LogP5.90
Rot. Bonds5

About [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone

[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone (PubChem CID 135268146) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone
PubChem CID135268146
Molecular FormulaC29H28FN3O
Molecular Weight453.56 g/mol
Exact Mass453.22
IUPAC Name[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone
SMILESC/N=C/c1cccc(C(=O)N2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1
InChIInChI=1S/C29H28FN3O/c1-31-18-22-5-4-6-24(17-22)29(34)32-15-13-23(14-16-32)27-20-33(28-8-3-2-7-26(27)28)19-21-9-11-25(30)12-10-21/h2-12,17-18,20,23H,13-16,19H2,1H3/b31-18+
InChIKeyGCCFIOOLTDQIFM-FDAWAROLSA-N
XLogP5.90
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[(3-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 46090026
[4-(1-benzylindol-3-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 25066524
[3-(difluoromethylsulfanyl)phenyl]-[3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-1-yl]methanone
CID 69220260
[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]cyclohexyl]methanamine
CID 84612219
4-[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-1-(3-methylphenyl)butan-1-ol
CID 70007741
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
1-[4-(1-benzylindole-3-carbonyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55678779
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
[4-(1-propylindol-3-yl)piperidin-1-yl]-(2,4,6-trichlorophenyl)methanone
CID 46090085
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-1-piperidin-1-ylethanone
CID 4548690
(1S,6S,7R)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 124763614

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone?
The IUPAC name of [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone (CID 135268146) is [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone.
What is the SMILES notation for [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone?
The canonical SMILES for [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone is C/N=C/c1cccc(C(=O)N2CCC(c3cn(Cc4ccc(F)cc4)c4ccccc34)CC2)c1.
What is the InChIKey of [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone?
The InChIKey is GCCFIOOLTDQIFM-FDAWAROLSA-N. The full InChI is InChI=1S/C29H28FN3O/c1-31-18-22-5-4-6-24(17-22)29(34)32-15-13-23(14-16-32)27-20-33(28-8-3-2-7-26(27)28)19-21-9-11-25(30)12-10-21/h2-12,17-18,20,23H,13-16,19H2,1H3/b31-18+.
What are the key properties of [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone?
[4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone has a molecular weight of 453.56 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(4-fluorophenyl)methyl]indol-3-yl]piperidin-1-yl]-[3-(methyliminomethyl)phenyl]methanone is sourced from PubChem (CID 135268146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).