[2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate

C28H35Cl2N5O6 — CID 177055397

About [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate

[2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (PubChem CID 177055397) has the molecular formula C28H35Cl2N5O6 and a molecular weight of 608.52 g/mol. Its IUPAC name is [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
• PubChem CID: 177055397
• Molecular Formula: C28H35Cl2N5O6
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.20
• IUPAC Name: [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccc(NCCOCCOCCOCCN)nc4)c3c2C1
• InChI: InChI=1S/C28H35Cl2N5O6/c1-18(36)41-17-25(37)35-7-4-23-21(16-35)26-20(14-22(29)27(30)28(26)34-23)19-2-3-24(33-15-19)32-6-9-39-11-13-40-12-10-38-8-5-31/h2-3,14-15,34H,4-13,16-17,31H2,1H3,(H,32,33)
• InChIKey: YHPOQIXEUAWTPZ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 141.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate (CID 177055397) is [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4ccc(NCCOCCOCCOCCN)nc4)c3c2C1.

What is the InChIKey of [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?

The InChIKey is YHPOQIXEUAWTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O6/c1-18(36)41-17-25(37)35-7-4-23-21(16-35)26-20(14-22(29)27(30)28(26)34-23)19-2-3-24(33-15-19)32-6-9-39-11-13-40-12-10-38-8-5-31/h2-3,14-15,34H,4-13,16-17,31H2,1H3,(H,32,33).

What are the key properties of [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate?

[2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate has a molecular weight of 608.52 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[9-[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-3-pyridinyl]-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 177055397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).