N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide

C25H28FN5O3 — CID 86640168

About N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide

N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide (PubChem CID 86640168) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide.

Molecular Properties

• Compound Name: N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
• PubChem CID: 86640168
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide
• SMILES: Cc1c(C=C2C(=O)Nc3c(NC=O)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2
• InChI: InChI=1S/C25H28FN5O3/c1-15-20(13-18-17-11-16(26)12-21(27-14-32)23(17)29-24(18)33)28-19-5-4-8-31(25(34)22(15)19)10-9-30-6-2-3-7-30/h11-14,28H,2-10H2,1H3,(H,27,32)(H,29,33)
• InChIKey: PLDLERLHUKGHKM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?

The IUPAC name of N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide (CID 86640168) is N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide.

What is the SMILES notation for N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?

The canonical SMILES for N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide is Cc1c(C=C2C(=O)Nc3c(NC=O)cc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CCC2.

What is the InChIKey of N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?

The InChIKey is PLDLERLHUKGHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15-20(13-18-17-11-16(26)12-21(27-14-32)23(17)29-24(18)33)28-19-5-4-8-31(25(34)22(15)19)10-9-30-6-2-3-7-30/h11-14,28H,2-10H2,1H3,(H,27,32)(H,29,33).

What are the key properties of N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide?

N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide has a molecular weight of 465.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-3-[[3-methyl-4-oxo-5-(2-pyrrolidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-7-yl]formamide is sourced from PubChem (CID 86640168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).