6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium

C30H41ClN3O4Y- — CID 145496273

About 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium

6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium (PubChem CID 145496273) has the molecular formula C30H41ClN3O4Y- and a molecular weight of 632.03 g/mol. Its IUPAC name is 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium.

Molecular Properties

• Compound Name: 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium
• PubChem CID: 145496273
• Molecular Formula: C30H41ClN3O4Y-
• Molecular Weight: 632.03 g/mol
• Exact Mass: 631.18
• IUPAC Name: 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium
• SMILES: COCCOO.Clc1ccc2[nH]c3c(c2c1)CC[N-]C3c1ccc(OCCCCCCN2CCCC2)cc1.[Y]
• InChI: InChI=1S/C27H33ClN3O.C3H8O3.Y/c28-21-9-12-25-24(19-21)23-13-14-29-26(27(23)30-25)20-7-10-22(11-8-20)32-18-6-2-1-3-15-31-16-4-5-17-31;1-5-2-3-6-4;/h7-12,19,26,30H,1-6,13-18H2;4H,2-3H2,1H3;/q-1
• InChIKey: MTAOREBFIBGESH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 81.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium?

The IUPAC name of 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium (CID 145496273) is 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium.

What is the SMILES notation for 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium?

The canonical SMILES for 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium is COCCOO.Clc1ccc2[nH]c3c(c2c1)CC[N-]C3c1ccc(OCCCCCCN2CCCC2)cc1.[Y].

What is the InChIKey of 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium?

The InChIKey is MTAOREBFIBGESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN3O.C3H8O3.Y/c28-21-9-12-25-24(19-21)23-13-14-29-26(27(23)30-25)20-7-10-22(11-8-20)32-18-6-2-1-3-15-31-16-4-5-17-31;1-5-2-3-6-4;/h7-12,19,26,30H,1-6,13-18H2;4H,2-3H2,1H3;/q-1;;.

What are the key properties of 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium?

6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium has a molecular weight of 632.03 g/mol, XLogP of 7.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[4-(6-pyrrolidin-1-ylhexoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ide;1-hydroperoxy-2-methoxyethane;yttrium is sourced from PubChem (CID 145496273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).