methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C31H26BrN3O4 — CID 52947142

IUPACmethyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C31H26BrN3O4/c1-3-17-8-10-18(11-9-17)28-27-22(20-6-4-5-7-25(20)34-27)15-26(31(38)39-2)35(28)30(37)29(36)23-16-33-24-13-12-19(32)14-21(23)24/h4-14,16,26,28,33-34H,3,15H2,1-2H3/t26-,28-/m1/s1
InChIKeyVAKHUXYKQSGUSC-IXCJQBJRSA-N
MW584.47 g/mol
LogP5.87
Rot. Bonds5

About methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52947142) has the molecular formula C31H26BrN3O4 and a molecular weight of 584.47 g/mol. Its IUPAC name is methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52947142
Molecular FormulaC31H26BrN3O4
Molecular Weight584.47 g/mol
Exact Mass583.11
IUPAC Namemethyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C31H26BrN3O4/c1-3-17-8-10-18(11-9-17)28-27-22(20-6-4-5-7-25(20)34-27)15-26(31(38)39-2)35(28)30(37)29(36)23-16-33-24-13-12-19(32)14-21(23)24/h4-14,16,26,28,33-34H,3,15H2,1-2H3/t26-,28-/m1/s1
InChIKeyVAKHUXYKQSGUSC-IXCJQBJRSA-N
XLogP5.87
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.47
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52947142) is methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)C(=O)c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VAKHUXYKQSGUSC-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H26BrN3O4/c1-3-17-8-10-18(11-9-17)28-27-22(20-6-4-5-7-25(20)34-27)15-26(31(38)39-2)35(28)30(37)29(36)23-16-33-24-13-12-19(32)14-21(23)24/h4-14,16,26,28,33-34H,3,15H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 584.47 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52947142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).