3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine

C21H21N5O5S — CID 10072710

IUPAC3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C21H21N5O5S/c1-31-16-8-3-2-6-14(16)17-18(21(28)25-20(17)27)15-12-26(11-5-10-24-32(22,29)30)19-13(15)7-4-9-23-19/h2-4,6-9,12,24H,5,10-11H2,1H3,(H2,22,29,30)(H,25,27,28)
InChIKeyIBTJHABKSWXSHB-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.80
Rot. Bonds8

About 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine

3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine (PubChem CID 10072710) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine
PubChem CID10072710
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine
SMILESCOc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C21H21N5O5S/c1-31-16-8-3-2-6-14(16)17-18(21(28)25-20(17)27)15-12-26(11-5-10-24-32(22,29)30)19-13(15)7-4-9-23-19/h2-4,6-9,12,24H,5,10-11H2,1H3,(H2,22,29,30)(H,25,27,28)
InChIKeyIBTJHABKSWXSHB-UHFFFAOYSA-N
XLogP0.80
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.80
H-Bond Donors ≤ 53
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 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine (CID 10072710) is 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine is COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O.
What is the InChIKey of 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine?
The InChIKey is IBTJHABKSWXSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-31-16-8-3-2-6-14(16)17-18(21(28)25-20(17)27)15-12-26(11-5-10-24-32(22,29)30)19-13(15)7-4-9-23-19/h2-4,6-9,12,24H,5,10-11H2,1H3,(H2,22,29,30)(H,25,27,28).
What are the key properties of 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine?
3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine has a molecular weight of 455.50 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]-1-[3-(sulfamoylamino)propyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 10072710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).