N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C20H22FN3O3S2 — CID 60607264

IUPACN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2c[nH]c3cc(F)ccc23)s1
InChIInChI=1S/C20H22FN3O3S2/c1-13-4-7-19(28-13)29(26,27)24-10-2-3-18(24)20(25)22-9-8-14-12-23-17-11-15(21)5-6-16(14)17/h4-7,11-12,18,23H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyVLTKOTVTTXWZNF-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.19
Rot. Bonds6

About N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 60607264) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID60607264
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC NameN-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2c[nH]c3cc(F)ccc23)s1
InChIInChI=1S/C20H22FN3O3S2/c1-13-4-7-19(28-13)29(26,27)24-10-2-3-18(24)20(25)22-9-8-14-12-23-17-11-15(21)5-6-16(14)17/h4-7,11-12,18,23H,2-3,8-10H2,1H3,(H,22,25)
InChIKeyVLTKOTVTTXWZNF-UHFFFAOYSA-N
XLogP3.19
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 60607264) is N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2c[nH]c3cc(F)ccc23)s1.
What is the InChIKey of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VLTKOTVTTXWZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-13-4-7-19(28-13)29(26,27)24-10-2-3-18(24)20(25)22-9-8-14-12-23-17-11-15(21)5-6-16(14)17/h4-7,11-12,18,23H,2-3,8-10H2,1H3,(H,22,25).
What are the key properties of N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 60607264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).