1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine

C23H27ClFN3S — CID 170041561

IUPAC1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
SMILESCC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3cnccc3Cl)c(F)cc12
InChIInChI=1S/C23H27ClFN3S/c1-14(27-29-15-5-6-15)19-12-28(13-23(2,3)4)22-10-16(21(25)9-17(19)22)18-11-26-8-7-20(18)24/h7-12,14-15,27H,5-6,13H2,1-4H3
InChIKeyVRIVMFNYYJBGPB-UHFFFAOYSA-N
MW432.01 g/mol
LogP7.00
Rot. Bonds6

About 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine

1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine (PubChem CID 170041561) has the molecular formula C23H27ClFN3S and a molecular weight of 432.01 g/mol. Its IUPAC name is 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine.

Molecular Properties

Compound Name1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
PubChem CID170041561
Molecular FormulaC23H27ClFN3S
Molecular Weight432.01 g/mol
Exact Mass431.16
IUPAC Name1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
SMILESCC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3cnccc3Cl)c(F)cc12
InChIInChI=1S/C23H27ClFN3S/c1-14(27-29-15-5-6-15)19-12-28(13-23(2,3)4)22-10-16(21(25)9-17(19)22)18-11-26-8-7-20(18)24/h7-12,14-15,27H,5-6,13H2,1-4H3
InChIKeyVRIVMFNYYJBGPB-UHFFFAOYSA-N
XLogP7.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
CID 168956944
N-[1-[6-(3-chloro-4-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 169304610
N-[(1S)-1-[6-(3-chloro-4-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911883
3-[3-(1-amino-2,2,2-trifluoroethyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-4-carbonitrile
CID 169304469
N-[1-[6-(3-chloro-2-pyridinyl)-1-(2,2-dimethylbutyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
CID 168956824
N-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
CID 166910947
N-[1-[6-(6-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956586
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956638
3-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]-4-(difluoromethyl)pyridine-2-carbonitrile
CID 168956888
2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
CID 170040906
tert-butyl-[[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)-3-pyridinyl]indol-3-yl]-2,2,2-trifluoroethyl]amino]-oxidosulfanium
CID 174059922
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304895

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The IUPAC name of 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine (CID 170041561) is 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine.
What is the SMILES notation for 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The canonical SMILES for 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine is CC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3cnccc3Cl)c(F)cc12.
What is the InChIKey of 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The InChIKey is VRIVMFNYYJBGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3S/c1-14(27-29-15-5-6-15)19-12-28(13-23(2,3)4)22-10-16(21(25)9-17(19)22)18-11-26-8-7-20(18)24/h7-12,14-15,27H,5-6,13H2,1-4H3.
What are the key properties of 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine has a molecular weight of 432.01 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine is sourced from PubChem (CID 170041561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).