3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine

C22H28F3N3S — CID 162389804

IUPAC3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine
SMILESCC.CNSNC.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C2H8N2S.C2H6/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-3-5-4-2;1-2/h4-10,22H,1-3H2;3-4H,1-2H3;1-2H3
InChIKeyNTHFRYGUXPZCOU-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.53
Rot. Bonds4

About 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine (PubChem CID 162389804) has the molecular formula C22H28F3N3S and a molecular weight of 423.55 g/mol. Its IUPAC name is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine.

Molecular Properties

Compound Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine
PubChem CID162389804
Molecular FormulaC22H28F3N3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine
SMILESCC.CNSNC.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1
InChIInChI=1S/C18H14F3N.C2H8N2S.C2H6/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-3-5-4-2;1-2/h4-10,22H,1-3H2;3-4H,1-2H3;1-2H3
InChIKeyNTHFRYGUXPZCOU-UHFFFAOYSA-N
XLogP6.53
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-hydroxy-2-methylpropanamide
CID 162389469
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;1-(3-hydroxycyclobutyl)-3-methylurea
CID 156815853
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;ethylurea;formamide
CID 162390084
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;N-(1,3-dihydroxypropan-2-yl)formamide
CID 156816370
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;3-methoxypropanamide
CID 162390138
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(1-hydroxybutan-2-yl)formamide
CID 156815771
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2,3-dihydroxypropanamide
CID 162389811
N-[[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl]methyl]cyclobutanamine
CID 162389562
butane-1,3-diol;3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;formaldehyde;methanamine
CID 156815753
[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-1-methylcyclobutyl]methanamine;ethane
CID 162390156
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;2-morpholin-4-ylacetamide
CID 162389667
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutane-1-carboxylic acid
CID 156815718

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine?
The IUPAC name of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine (CID 162389804) is 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine.
What is the SMILES notation for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine?
The canonical SMILES for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine is CC.CNSNC.Fc1ccc(-c2[nH]c3c(F)cc(F)cc3c2C2CCC2)cc1.
What is the InChIKey of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine?
The InChIKey is NTHFRYGUXPZCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N.C2H8N2S.C2H6/c19-12-6-4-11(5-7-12)17-16(10-2-1-3-10)14-8-13(20)9-15(21)18(14)22-17;1-3-5-4-2;1-2/h4-10,22H,1-3H2;3-4H,1-2H3;1-2H3.
What are the key properties of 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine?
3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine has a molecular weight of 423.55 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-5,7-difluoro-2-(4-fluorophenyl)-1H-indole;ethane;N-(methylaminosulfanyl)methanamine is sourced from PubChem (CID 162389804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).