5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide

C₂₅H₂₇ClN₄O — CID 171623270

About 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide

5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide (PubChem CID 171623270) has the molecular formula C₂₅H₂₇ClN₄O and a molecular weight of 434.97 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide.

Molecular Properties

• Compound Name: 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide
• PubChem CID: 171623270
• Molecular Formula: C₂₅H₂₇ClN₄O
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.19
• IUPAC Name: 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide
• SMILES: [H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CC)[nH]c4c3=O)c2)CC2(CC2)C1
• InChI: InChI=1S/C25H27ClN4O/c1-4-17-12-19-20(26)13-30(22(31)21(19)28-17)18-8-6-7-16(11-18)25(23(27)29(3)5-2)14-24(15-25)9-10-24/h5-8,11-13,27-28H,2,4,9-10,14-15H2,1,3H3/b27-23-
• InChIKey: UPKGNTQMNDARNM-VYIQYICTSA-N
• XLogP: 5.40
• TPSA: 64.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?

The IUPAC name of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide (CID 171623270) is 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide.

What is the SMILES notation for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?

The canonical SMILES for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide is [H]/N=C(\N(C)C=C)C1(c2cccc(-n3cc(Cl)c4cc(CC)[nH]c4c3=O)c2)CC2(CC2)C1.

What is the InChIKey of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?

The InChIKey is UPKGNTQMNDARNM-VYIQYICTSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-4-17-12-19-20(26)13-30(22(31)21(19)28-17)18-8-6-7-16(11-18)25(23(27)29(3)5-2)14-24(15-25)9-10-24/h5-8,11-13,27-28H,2,4,9-10,14-15H2,1,3H3/b27-23-.

What are the key properties of 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide?

5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide has a molecular weight of 434.97 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-chloro-2-ethyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-N-ethenyl-N-methylspiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 171623270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171623270 — identifiers, structure, computed properties (public domain)

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