2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C23H28FN5O2 — CID 91233141

About 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 91233141) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 91233141
• Molecular Formula: C23H28FN5O2
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: CCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4c(N)cc(F)cc43)c(C)c2C1=O
• InChI: InChI=1S/C23H28FN5O2/c1-4-28(5-2)8-9-29-7-6-18-20(23(29)31)13(3)19(26-18)12-16-15-10-14(24)11-17(25)21(15)27-22(16)30/h10-12,26H,4-9,25H2,1-3H3,(H,27,30)
• InChIKey: DXVLWAKFFPXLLP-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 94.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 91233141) is 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is CCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4c(N)cc(F)cc43)c(C)c2C1=O.

What is the InChIKey of 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is DXVLWAKFFPXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-4-28(5-2)8-9-29-7-6-18-20(23(29)31)13(3)19(26-18)12-16-15-10-14(24)11-17(25)21(15)27-22(16)30/h10-12,26H,4-9,25H2,1-3H3,(H,27,30).

What are the key properties of 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 425.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-amino-5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-5-[2-(diethylamino)ethyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 91233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).