2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H15ClFN3O2 — CID 24743285

IUPAC2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]c2c(c1-c1ccc(F)cc1)C(=O)NCC2
InChIInChI=1S/C22H15ClFN3O2/c23-12-3-6-16-14(9-12)15(21(28)27-16)10-18-19(11-1-4-13(24)5-2-11)20-17(26-18)7-8-25-22(20)29/h1-6,9-10,26H,7-8H2,(H,25,29)(H,27,28)/b15-10-
InChIKeyUMZQPGUMPPOEJO-GDNBJRDFSA-N
MW407.83 g/mol
LogP4.25
Rot. Bonds2

About 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 24743285) has the molecular formula C22H15ClFN3O2 and a molecular weight of 407.83 g/mol. Its IUPAC name is 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID24743285
Molecular FormulaC22H15ClFN3O2
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Name2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]c2c(c1-c1ccc(F)cc1)C(=O)NCC2
InChIInChI=1S/C22H15ClFN3O2/c23-12-3-6-16-14(9-12)15(21(28)27-16)10-18-19(11-1-4-13(24)5-2-11)20-17(26-18)7-8-25-22(20)29/h1-6,9-10,26H,7-8H2,(H,25,29)(H,27,28)/b15-10-
InChIKeyUMZQPGUMPPOEJO-GDNBJRDFSA-N
XLogP4.25
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 24743285) is 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]c2c(c1-c1ccc(F)cc1)C(=O)NCC2.
What is the InChIKey of 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is UMZQPGUMPPOEJO-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H15ClFN3O2/c23-12-3-6-16-14(9-12)15(21(28)27-16)10-18-19(11-1-4-13(24)5-2-11)20-17(26-18)7-8-25-22(20)29/h1-6,9-10,26H,7-8H2,(H,25,29)(H,27,28)/b15-10-.
What are the key properties of 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 407.83 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-(4-fluorophenyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 24743285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).