4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide

C27H30FN5O4 — CID 123289591

About 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide

4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide (PubChem CID 123289591) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide.

Molecular Properties

• Compound Name: 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide
• PubChem CID: 123289591
• Molecular Formula: C27H30FN5O4
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.23
• IUPAC Name: 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide
• SMILES: COCC1CCCN1CCN1CCc2c(c3cc(F)ccc3n2Cc2ccc(C(=O)NN=O)cc2)C1=O
• InChI: InChI=1S/C27H30FN5O4/c1-37-17-21-3-2-11-31(21)13-14-32-12-10-24-25(27(32)35)22-15-20(28)8-9-23(22)33(24)16-18-4-6-19(7-5-18)26(34)29-30-36/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,29,34,36)
• InChIKey: BVEJMPMSBLJADI-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 96.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide?

The IUPAC name of 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide (CID 123289591) is 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide.

What is the SMILES notation for 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide?

The canonical SMILES for 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide is COCC1CCCN1CCN1CCc2c(c3cc(F)ccc3n2Cc2ccc(C(=O)NN=O)cc2)C1=O.

What is the InChIKey of 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide?

The InChIKey is BVEJMPMSBLJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-37-17-21-3-2-11-31(21)13-14-32-12-10-24-25(27(32)35)22-15-20(28)8-9-23(22)33(24)16-18-4-6-19(7-5-18)26(34)29-30-36/h4-9,15,21H,2-3,10-14,16-17H2,1H3,(H,29,34,36).

What are the key properties of 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide?

4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide has a molecular weight of 507.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-fluoro-2-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydropyrido[4,3-b]indol-5-yl]methyl]-N-nitrosobenzamide is sourced from PubChem (CID 123289591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).