1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

C20H18FN3S — CID 145016802

IUPAC1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(Sc2cccc(F)c2)c1
InChIInChI=1S/C20H18FN3S/c1-22-12-14-9-20(16-5-6-19-15(10-16)7-8-23-19)24(13-14)25-18-4-2-3-17(21)11-18/h2-11,13,22-23H,12H2,1H3
InChIKeyCBACITDPOAAIEB-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.05
Rot. Bonds5

About 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 145016802) has the molecular formula C20H18FN3S and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID145016802
Molecular FormulaC20H18FN3S
Molecular Weight351.45 g/mol
Exact Mass351.12
IUPAC Name1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccc3[nH]ccc3c2)n(Sc2cccc(F)c2)c1
InChIInChI=1S/C20H18FN3S/c1-22-12-14-9-20(16-5-6-19-15(10-16)7-8-23-19)24(13-14)25-18-4-2-3-17(21)11-18/h2-11,13,22-23H,12H2,1H3
InChIKeyCBACITDPOAAIEB-UHFFFAOYSA-N
XLogP5.05
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,6-difluorophenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 118884562
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine
CID 118884486
1-[5-(1H-indol-5-yl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 118884552
1-(3-fluorophenyl)-N-(1H-indol-5-ylmethyl)ethanamine
CID 102909354
N-[(3-fluorophenyl)methyl]-1H-indole-5-carboxamide
CID 63716942
3-(1H-indol-5-yl)-N-methylaniline
CID 116996135
2-(1H-indol-5-yl)-N-methylethanamine
CID 82374641
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
ethanamine;5-fluoro-1H-indole
CID 175177872
5-(2,4-difluorophenyl)-1H-indole
CID 10176960
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfanylphenoxy]-N-(2-hydroxyethyl)acetamide
CID 144626965

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine (CID 145016802) is 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccc3[nH]ccc3c2)n(Sc2cccc(F)c2)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is CBACITDPOAAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3S/c1-22-12-14-9-20(16-5-6-19-15(10-16)7-8-23-19)24(13-14)25-18-4-2-3-17(21)11-18/h2-11,13,22-23H,12H2,1H3.
What are the key properties of 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 351.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)sulfanyl-5-(1H-indol-5-yl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 145016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).