N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide

C22H26N4O3S — CID 91913613

IUPACN-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H26N4O3S/c1-30(28,29)26(14-17-6-5-11-23-12-17)19-15-25(16-19)22(27)10-4-7-18-13-24-21-9-3-2-8-20(18)21/h2-3,5-6,8-9,11-13,19,24H,4,7,10,14-16H2,1H3
InChIKeyZCCHSQGZJQHKSY-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.56
Rot. Bonds8

About N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide

N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide (PubChem CID 91913613) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
PubChem CID91913613
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)CCCc2c[nH]c3ccccc23)C1
InChIInChI=1S/C22H26N4O3S/c1-30(28,29)26(14-17-6-5-11-23-12-17)19-15-25(16-19)22(27)10-4-7-18-13-24-21-9-3-2-8-20(18)21/h2-3,5-6,8-9,11-13,19,24H,4,7,10,14-16H2,1H3
InChIKeyZCCHSQGZJQHKSY-UHFFFAOYSA-N
XLogP2.56
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The IUPAC name of N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide (CID 91913613) is N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1cccnc1)C1CN(C(=O)CCCc2c[nH]c3ccccc23)C1.
What is the InChIKey of N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
The InChIKey is ZCCHSQGZJQHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-30(28,29)26(14-17-6-5-11-23-12-17)19-15-25(16-19)22(27)10-4-7-18-13-24-21-9-3-2-8-20(18)21/h2-3,5-6,8-9,11-13,19,24H,4,7,10,14-16H2,1H3.
What are the key properties of N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide?
N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1H-indol-3-yl)butanoyl]azetidin-3-yl]-N-(pyridin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 91913613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).