3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine

C48H46F3N5OS3 — CID 159138803

IUPAC3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine
SMILESCCc1ccccc1Sc1c[nH]c2cc(F)ccc12.CN.CNCc1ccccc1Sc1c[nH]c2cc(F)ccc12.OCc1ccccc1Sc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C16H15FN2S.C16H14FNS.C15H12FNOS.CH5N/c1-18-9-11-4-2-3-5-15(11)20-16-10-19-14-8-12(17)6-7-13(14)16;1-2-11-5-3-4-6-15(11)19-16-10-18-14-9-12(17)7-8-13(14)16;16-11-5-6-12-13(7-11)17-8-15(12)19-14-4-2-1-3-10(14)9-18;1-2/h2-8,10,18-19H,9H2,1H3;3-10,18H,2H2,1H3;1-8,17-18H,9H2;2H2,1H3
InChIKeyKHVLCXPDHVSODS-UHFFFAOYSA-N
MW862.13 g/mol
LogP12.72
Rot. Bonds10

About 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine

3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine (PubChem CID 159138803) has the molecular formula C48H46F3N5OS3 and a molecular weight of 862.13 g/mol. Its IUPAC name is 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine.

Molecular Properties

Compound Name3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine
PubChem CID159138803
Molecular FormulaC48H46F3N5OS3
Molecular Weight862.13 g/mol
Exact Mass861.28
IUPAC Name3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine
SMILESCCc1ccccc1Sc1c[nH]c2cc(F)ccc12.CN.CNCc1ccccc1Sc1c[nH]c2cc(F)ccc12.OCc1ccccc1Sc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C16H15FN2S.C16H14FNS.C15H12FNOS.CH5N/c1-18-9-11-4-2-3-5-15(11)20-16-10-19-14-8-12(17)6-7-13(14)16;1-2-11-5-3-4-6-15(11)19-16-10-18-14-9-12(17)7-8-13(14)16;16-11-5-6-12-13(7-11)17-8-15(12)19-14-4-2-1-3-10(14)9-18;1-2/h2-8,10,18-19H,9H2,1H3;3-10,18H,2H2,1H3;1-8,17-18H,9H2;2H2,1H3
InChIKeyKHVLCXPDHVSODS-UHFFFAOYSA-N
XLogP12.72
TPSA105.65 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 512.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine?
The IUPAC name of 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine (CID 159138803) is 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine.
What is the SMILES notation for 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine?
The canonical SMILES for 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine is CCc1ccccc1Sc1c[nH]c2cc(F)ccc12.CN.CNCc1ccccc1Sc1c[nH]c2cc(F)ccc12.OCc1ccccc1Sc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine?
The InChIKey is KHVLCXPDHVSODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2S.C16H14FNS.C15H12FNOS.CH5N/c1-18-9-11-4-2-3-5-15(11)20-16-10-19-14-8-12(17)6-7-13(14)16;1-2-11-5-3-4-6-15(11)19-16-10-18-14-9-12(17)7-8-13(14)16;16-11-5-6-12-13(7-11)17-8-15(12)19-14-4-2-1-3-10(14)9-18;1-2/h2-8,10,18-19H,9H2,1H3;3-10,18H,2H2,1H3;1-8,17-18H,9H2;2H2,1H3.
What are the key properties of 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine?
3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine has a molecular weight of 862.13 g/mol, XLogP of 12.72, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)sulfanyl-6-fluoro-1H-indole;[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]methanol;1-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine;methanamine is sourced from PubChem (CID 159138803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).