(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C32H27Br3N2O3 — CID 97046209

About (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 97046209) has the molecular formula C32H27Br3N2O3 and a molecular weight of 727.29 g/mol. Its IUPAC name is (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• PubChem CID: 97046209
• Molecular Formula: C32H27Br3N2O3
• Molecular Weight: 727.29 g/mol
• Exact Mass: 723.96
• IUPAC Name: (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
• SMILES: COc1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C32H27Br3N2O3/c1-38-29-10-7-20(13-21(29)18-40-32-26(34)14-22(33)15-27(32)35)30-31-24(11-12-36-30)25-16-23(8-9-28(25)37-31)39-17-19-5-3-2-4-6-19/h2-10,13-16,30,36-37H,11-12,17-18H2,1H3/t30-/m0/s1
• InChIKey: WSLYRMOORJFTQF-PMERELPUSA-N
• XLogP: 8.86
• TPSA: 55.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.29
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The IUPAC name of (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 97046209) is (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

What is the SMILES notation for (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The canonical SMILES for (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1c(Br)cc(Br)cc1Br.

What is the InChIKey of (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

The InChIKey is WSLYRMOORJFTQF-PMERELPUSA-N. The full InChI is InChI=1S/C32H27Br3N2O3/c1-38-29-10-7-20(13-21(29)18-40-32-26(34)14-22(33)15-27(32)35)30-31-24(11-12-36-30)25-16-23(8-9-28(25)37-31)39-17-19-5-3-2-4-6-19/h2-10,13-16,30,36-37H,11-12,17-18H2,1H3/t30-/m0/s1.

What are the key properties of (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?

(1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 727.29 g/mol, XLogP of 8.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 97046209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).