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

C26H32FN3S — CID 168956944

IUPAC1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
SMILESCC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncccc3C3CC3)c(F)cc12
InChIInChI=1S/C26H32FN3S/c1-16(29-31-18-9-10-18)22-14-30(15-26(2,3)4)24-13-21(23(27)12-20(22)24)25-19(17-7-8-17)6-5-11-28-25/h5-6,11-14,16-18,29H,7-10,15H2,1-4H3
InChIKeySJXRVOUFDKTHDS-UHFFFAOYSA-N
MW437.63 g/mol
LogP7.23
Rot. Bonds7

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

1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine (PubChem CID 168956944) has the molecular formula C26H32FN3S and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine.

Molecular Properties

Compound Name1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
PubChem CID168956944
Molecular FormulaC26H32FN3S
Molecular Weight437.63 g/mol
Exact Mass437.23
IUPAC Name1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
SMILESCC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncccc3C3CC3)c(F)cc12
InChIInChI=1S/C26H32FN3S/c1-16(29-31-18-9-10-18)22-14-30(15-26(2,3)4)24-13-21(23(27)12-20(22)24)25-19(17-7-8-17)6-5-11-28-25/h5-6,11-14,16-18,29H,7-10,15H2,1-4H3
InChIKeySJXRVOUFDKTHDS-UHFFFAOYSA-N
XLogP7.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-chloro-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine
CID 170041561
N-[1-[6-(3-cyano-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956815
2-[3-[(cyclopropylsulfanylamino)methyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-6-yl]pyridine-3-carbonitrile
CID 170040906
N-[1-[6-(3-chloro-2-pyridinyl)-1-(2,2-dimethylbutyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfinamide
CID 168956824
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-cyclopropylsulfanyl-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(1H-pyrazol-5-yl)indol-3-yl]methanamine
CID 166910947
N-[1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 169304510
N-[(1R)-1-[6-(2-cyano-3-pyridinyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345329
N-[1-[6-(3-cyano-5-fluoro-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956638
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-(5-fluoro-3-pyridinyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 168956690
N-[(1R)-1-[6-(3-chloro-2-pyridinyl)-1-(2,2-dimethylpropyl)indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345331

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The IUPAC name of 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine (CID 168956944) is 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine.
What is the SMILES notation for 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The canonical SMILES for 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine is CC(NSC1CC1)c1cn(CC(C)(C)C)c2cc(-c3ncccc3C3CC3)c(F)cc12.
What is the InChIKey of 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
The InChIKey is SJXRVOUFDKTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3S/c1-16(29-31-18-9-10-18)22-14-30(15-26(2,3)4)24-13-21(23(27)12-20(22)24)25-19(17-7-8-17)6-5-11-28-25/h5-6,11-14,16-18,29H,7-10,15H2,1-4H3.
What are the key properties of 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine?
1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine has a molecular weight of 437.63 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-cyclopropyl-2-pyridinyl)-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-N-cyclopropylsulfanylethanamine is sourced from PubChem (CID 168956944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).