N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C20H22N4O3S — CID 91903869

IUPACN-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)24(12-15-5-4-8-21-10-15)17-13-23(14-17)20(25)9-16-11-22-19-7-3-2-6-18(16)19/h2-8,10-11,17,22H,9,12-14H2,1H3
InChIKeyHIJQHKIJVNHIHD-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.78
Rot. Bonds6

About N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 91903869) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID91903869
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)24(12-15-5-4-8-21-10-15)17-13-23(14-17)20(25)9-16-11-22-19-7-3-2-6-18(16)19/h2-8,10-11,17,22H,9,12-14H2,1H3
InChIKeyHIJQHKIJVNHIHD-UHFFFAOYSA-N
XLogP1.78
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 91903869) is N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is HIJQHKIJVNHIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-28(26,27)24(12-15-5-4-8-21-10-15)17-13-23(14-17)20(25)9-16-11-22-19-7-3-2-6-18(16)19/h2-8,10-11,17,22H,9,12-14H2,1H3.
What are the key properties of N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1H-indol-3-yl)acetyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 91903869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).