N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine

C25H31ClFN3O2 — CID 19379857

IUPACN-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine
SMILESCOC(C)(NC(C)N1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1)OC
InChIInChI=1S/C25H31ClFN3O2/c1-17(28-25(2,31-3)32-4)29-13-11-18(12-14-29)23-16-30(21-8-6-20(27)7-9-21)24-15-19(26)5-10-22(23)24/h5-10,15-18,28H,11-14H2,1-4H3
InChIKeyHIESNPCUKRHBCH-UHFFFAOYSA-N
MW459.99 g/mol
LogP5.50
Rot. Bonds7

About N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine

N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine (PubChem CID 19379857) has the molecular formula C25H31ClFN3O2 and a molecular weight of 459.99 g/mol. Its IUPAC name is N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine.

Molecular Properties

Compound NameN-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine
PubChem CID19379857
Molecular FormulaC25H31ClFN3O2
Molecular Weight459.99 g/mol
Exact Mass459.21
IUPAC NameN-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine
SMILESCOC(C)(NC(C)N1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1)OC
InChIInChI=1S/C25H31ClFN3O2/c1-17(28-25(2,31-3)32-4)29-13-11-18(12-14-29)23-16-30(21-8-6-20(27)7-9-21)24-15-19(26)5-10-22(23)24/h5-10,15-18,28H,11-14H2,1-4H3
InChIKeyHIESNPCUKRHBCH-UHFFFAOYSA-N
XLogP5.50
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]-N-methylethanamine
CID 14947118
2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethanol;hydrochloride
CID 139829310
3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propan-2-ylurea
CID 67785260
1-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-3-propylurea
CID 67784696
3-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1-methyl-1-propylurea
CID 67785262
1-[2-[4-(6-chloro-1-phenylindol-3-yl)piperidin-1-yl]ethyl]-3-propan-2-ylimidazolidin-2-one
CID 10322234
ethyl N-[2-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-2-yl]ethyl]carbamate
CID 19019545
1-[2-[4-[1-(4-fluorophenyl)-6-methoxyindol-3-yl]piperidin-1-yl]ethyl]-3-propan-2-ylimidazolidin-2-one
CID 19379864
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-4,4-dimethylimidazolidine-2-carbaldehyde
CID 174361053
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one
CID 19927629
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(4-propan-2-ylbenzoyl)imidazolidin-2-one
CID 19927627
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-5,5-dimethylimidazolidine-2-carbaldehyde
CID 174374028

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine?
The IUPAC name of N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine (CID 19379857) is N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine.
What is the SMILES notation for N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine?
The canonical SMILES for N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine is COC(C)(NC(C)N1CCC(c2cn(-c3ccc(F)cc3)c3cc(Cl)ccc23)CC1)OC.
What is the InChIKey of N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine?
The InChIKey is HIESNPCUKRHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O2/c1-17(28-25(2,31-3)32-4)29-13-11-18(12-14-29)23-16-30(21-8-6-20(27)7-9-21)24-15-19(26)5-10-22(23)24/h5-10,15-18,28H,11-14H2,1-4H3.
What are the key properties of N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine?
N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine has a molecular weight of 459.99 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-1,1-dimethoxyethanamine is sourced from PubChem (CID 19379857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).