[5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane

C26H29N3OS — CID 143385036

About [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane

[5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane (PubChem CID 143385036) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane.

Molecular Properties

• Compound Name: [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane
• PubChem CID: 143385036
• Molecular Formula: C26H29N3OS
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.20
• IUPAC Name: [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane
• SMILES: C=C(N)c1ccc(-c2cnc3[nH]cc(C(=O)C4=CC(CS)CC=C4)c3c2)cc1.CCC
• InChI: InChI=1S/C23H21N3OS.C3H8/c1-14(24)16-5-7-17(8-6-16)19-10-20-21(12-26-23(20)25-11-19)22(27)18-4-2-3-15(9-18)13-28;1-3-2/h2,4-12,15,28H,1,3,13,24H2,(H,25,26);3H2,1-2H3
• InChIKey: WNVSVXPWRDWYIQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 71.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane?

The IUPAC name of [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane (CID 143385036) is [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane.

What is the SMILES notation for [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane?

The canonical SMILES for [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane is C=C(N)c1ccc(-c2cnc3[nH]cc(C(=O)C4=CC(CS)CC=C4)c3c2)cc1.CCC.

What is the InChIKey of [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane?

The InChIKey is WNVSVXPWRDWYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS.C3H8/c1-14(24)16-5-7-17(8-6-16)19-10-20-21(12-26-23(20)25-11-19)22(27)18-4-2-3-15(9-18)13-28;1-3-2/h2,4-12,15,28H,1,3,13,24H2,(H,25,26);3H2,1-2H3.

What are the key properties of [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane?

[5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane has a molecular weight of 431.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(1-aminoethenyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-[3-(sulfanylmethyl)cyclohexa-1,5-dien-1-yl]methanone;propane is sourced from PubChem (CID 143385036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).