N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide

C26H32ClFN5O4+ — CID 143136986

About N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide

N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide (PubChem CID 143136986) has the molecular formula C26H32ClFN5O4+ and a molecular weight of 533.02 g/mol. Its IUPAC name is N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide
• PubChem CID: 143136986
• Molecular Formula: C26H32ClFN5O4+
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide
• SMILES: C[C@@H]1CN(C(=O)CN2CC(C)(C)[OH+]CC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)C[C@H](C)O1
• InChI: InChI=1S/C26H31ClFN5O4/c1-14-9-32(10-15(2)37-14)22(34)11-33-13-26(3,4)36-12-21(33)25(35)31-19-6-16(27)5-17-23-18(28)7-29-8-20(23)30-24(17)19/h5-8,14-15,21,30H,9-13H2,1-4H3,(H,31,35)/p+1/t14-,15+,21?
• InChIKey: IDOCCAHSNHERCJ-YLQYIJTPSA-O
• XLogP: 3.07
• TPSA: 103.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide?

The IUPAC name of N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide (CID 143136986) is N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide.

What is the SMILES notation for N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide?

The canonical SMILES for N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide is C[C@@H]1CN(C(=O)CN2CC(C)(C)[OH+]CC2C(=O)Nc2cc(Cl)cc3c2[nH]c2cncc(F)c23)C[C@H](C)O1.

What is the InChIKey of N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide?

The InChIKey is IDOCCAHSNHERCJ-YLQYIJTPSA-O. The full InChI is InChI=1S/C26H31ClFN5O4/c1-14-9-32(10-15(2)37-14)22(34)11-33-13-26(3,4)36-12-21(33)25(35)31-19-6-16(27)5-17-23-18(28)7-29-8-20(23)30-24(17)19/h5-8,14-15,21,30H,9-13H2,1-4H3,(H,31,35)/p+1/t14-,15+,21?.

What are the key properties of N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide?

N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-4-fluoro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholin-1-ium-3-carboxamide is sourced from PubChem (CID 143136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).