tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate

C23H27FN2O2S — CID 69027251

IUPACtert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2cc(F)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O2S/c1-23(2,3)28-22(27)26(4)13-7-9-16-8-5-6-10-20(16)29-21-15-25-19-14-17(24)11-12-18(19)21/h5-6,8,10-12,14-15,25H,7,9,13H2,1-4H3
InChIKeyYUVXMKAPFYPKJV-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.26
Rot. Bonds6

About tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate

tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate (PubChem CID 69027251) has the molecular formula C23H27FN2O2S and a molecular weight of 414.55 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
PubChem CID69027251
Molecular FormulaC23H27FN2O2S
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Nametert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate
SMILESCN(CCCc1ccccc1Sc1c[nH]c2cc(F)ccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27FN2O2S/c1-23(2,3)28-22(27)26(4)13-7-9-16-8-5-6-10-20(16)29-21-15-25-19-14-17(24)11-12-18(19)21/h5-6,8,10-12,14-15,25H,7,9,13H2,1-4H3
InChIKeyYUVXMKAPFYPKJV-UHFFFAOYSA-N
XLogP6.26
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate (CID 69027251) is tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate is CN(CCCc1ccccc1Sc1c[nH]c2cc(F)ccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
The InChIKey is YUVXMKAPFYPKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2S/c1-23(2,3)28-22(27)26(4)13-7-9-16-8-5-6-10-20(16)29-21-15-25-19-14-17(24)11-12-18(19)21/h5-6,8,10-12,14-15,25H,7,9,13H2,1-4H3.
What are the key properties of tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate has a molecular weight of 414.55 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(6-fluoro-1H-indol-3-yl)sulfanyl]phenyl]propyl]-N-methylcarbamate is sourced from PubChem (CID 69027251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).