N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide

C22H22N4O5S — CID 10411641

IUPACN-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide
SMILESCOc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C22H22N4O5S/c1-31-17-9-4-3-7-15(17)18-19(22(28)25-21(18)27)16-13-26(12-6-11-24-32(2,29)30)20-14(16)8-5-10-23-20/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,25,27,28)
InChIKeyHWNCVVIALYGUHT-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.55
Rot. Bonds8

About N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide

N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide (PubChem CID 10411641) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide
PubChem CID10411641
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide
SMILESCOc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C22H22N4O5S/c1-31-17-9-4-3-7-15(17)18-19(22(28)25-21(18)27)16-13-26(12-6-11-24-32(2,29)30)20-14(16)8-5-10-23-20/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,25,27,28)
InChIKeyHWNCVVIALYGUHT-UHFFFAOYSA-N
XLogP1.55
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide (CID 10411641) is N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide is COc1ccccc1C1=C(c2cn(CCCNS(C)(=O)=O)c3ncccc23)C(=O)NC1=O.
What is the InChIKey of N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide?
The InChIKey is HWNCVVIALYGUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-31-17-9-4-3-7-15(17)18-19(22(28)25-21(18)27)16-13-26(12-6-11-24-32(2,29)30)20-14(16)8-5-10-23-20/h3-5,7-10,13,24H,6,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide?
N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]propyl]methanesulfonamide is sourced from PubChem (CID 10411641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).