2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone

C33H37ClN4O5 — CID 91409584

About 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone

2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 91409584) has the molecular formula C33H37ClN4O5 and a molecular weight of 605.14 g/mol. Its IUPAC name is 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone
• PubChem CID: 91409584
• Molecular Formula: C33H37ClN4O5
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.25
• IUPAC Name: 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone
• SMILES: CCN1CCN(C(=O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(O)Oc3ccc(OC)cc3)cc2)CC1
• InChI: InChI=1S/C33H37ClN4O5/c1-3-36-16-18-37(19-17-36)30(39)21-42-25-7-4-22(5-8-25)32-31-27(28-20-23(34)6-13-29(28)35-31)14-15-38(32)33(40)43-26-11-9-24(41-2)10-12-26/h4-13,20,32-33,35,40H,3,14-19,21H2,1-2H3
• InChIKey: MOUIJWZETBTQTF-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 90.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone (CID 91409584) is 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)COc2ccc(C3c4[nH]c5ccc(Cl)cc5c4CCN3C(O)Oc3ccc(OC)cc3)cc2)CC1.

What is the InChIKey of 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone?

The InChIKey is MOUIJWZETBTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O5/c1-3-36-16-18-37(19-17-36)30(39)21-42-25-7-4-22(5-8-25)32-31-27(28-20-23(34)6-13-29(28)35-31)14-15-38(32)33(40)43-26-11-9-24(41-2)10-12-26/h4-13,20,32-33,35,40H,3,14-19,21H2,1-2H3.

What are the key properties of 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone?

2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 605.14 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-chloro-2-[hydroxy-(4-methoxyphenoxy)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 91409584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).