2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C30H30F2N4O3 — CID 66608021

About 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 66608021) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 66608021
• Molecular Formula: C30H30F2N4O3
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: Cc1c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]c2c1C(=O)N(CC1(O)CCN(C)CC1)CC2
• InChI: InChI=1S/C30H30F2N4O3/c1-17-24(33-23-9-12-36(29(38)25(17)23)16-30(39)10-13-35(2)14-11-30)15-20-26-18(5-4-8-22(26)34-28(20)37)19-6-3-7-21(31)27(19)32/h3-8,15,33,39H,9-14,16H2,1-2H3,(H,34,37)
• InChIKey: DHMZLMILUDVGGD-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 88.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 66608021) is 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is Cc1c(C=C2C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]c2c1C(=O)N(CC1(O)CCN(C)CC1)CC2.

What is the InChIKey of 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is DHMZLMILUDVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-17-24(33-23-9-12-36(29(38)25(17)23)16-30(39)10-13-35(2)14-11-30)15-20-26-18(5-4-8-22(26)34-28(20)37)19-6-3-7-21(31)27(19)32/h3-8,15,33,39H,9-14,16H2,1-2H3,(H,34,37).

What are the key properties of 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?

2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 532.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,3-difluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-methyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 66608021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).