(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane

C18H20BrN3OS — CID 143384894

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane (PubChem CID 143384894) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane.

Molecular Properties

• Compound Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane
• PubChem CID: 143384894
• Molecular Formula: C18H20BrN3OS
• Molecular Weight: 406.35 g/mol
• Exact Mass: 405.05
• IUPAC Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane
• SMILES: C/C=C\c1c(C)c(C(=O)c2c[nH]c3ncc(Br)cc23)cn1S.CC
• InChI: InChI=1S/C16H14BrN3OS.C2H6/c1-3-4-14-9(2)13(8-20(14)22)15(21)12-7-19-16-11(12)5-10(17)6-18-16;1-2/h3-8,22H,1-2H3,(H,18,19);1-2H3/b4-3-
• InChIKey: KZSPNBOWDDOTHE-LNKPDPKZSA-N
• XLogP: 5.42
• TPSA: 50.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane?

The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane (CID 143384894) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane.

What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane?

The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane is C/C=C\c1c(C)c(C(=O)c2c[nH]c3ncc(Br)cc23)cn1S.CC.

What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane?

The InChIKey is KZSPNBOWDDOTHE-LNKPDPKZSA-N. The full InChI is InChI=1S/C16H14BrN3OS.C2H6/c1-3-4-14-9(2)13(8-20(14)22)15(21)12-7-19-16-11(12)5-10(17)6-18-16;1-2/h3-8,22H,1-2H3,(H,18,19);1-2H3/b4-3-;.

What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane?

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane has a molecular weight of 406.35 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[4-methyl-5-[(Z)-prop-1-enyl]-1-sulfanylpyrrol-3-yl]methanone;ethane is sourced from PubChem (CID 143384894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).