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

C32H28BrN3O4 — CID 52940609

IUPACmethyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C32H28BrN3O4/c1-17(2)18-8-10-19(11-9-18)29-28-23(21-6-4-5-7-26(21)35-28)15-27(32(39)40-3)36(29)31(38)30(37)24-16-34-25-13-12-20(33)14-22(24)25/h4-14,16-17,27,29,34-35H,15H2,1-3H3/t27-,29+/m1/s1
InChIKeyQMUPOPHXYMVQQM-PXJZQJOASA-N
MW598.50 g/mol
LogP6.43
Rot. Bonds5

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

methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52940609) has the molecular formula C32H28BrN3O4 and a molecular weight of 598.50 g/mol. Its IUPAC name is methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52940609
Molecular FormulaC32H28BrN3O4
Molecular Weight598.50 g/mol
Exact Mass597.13
IUPAC Namemethyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C32H28BrN3O4/c1-17(2)18-8-10-19(11-9-18)29-28-23(21-6-4-5-7-26(21)35-28)15-27(32(39)40-3)36(29)31(38)30(37)24-16-34-25-13-12-20(33)14-22(24)25/h4-14,16-17,27,29,34-35H,15H2,1-3H3/t27-,29+/m1/s1
InChIKeyQMUPOPHXYMVQQM-PXJZQJOASA-N
XLogP6.43
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 56.43
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52940609) is methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(C)C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QMUPOPHXYMVQQM-PXJZQJOASA-N. The full InChI is InChI=1S/C32H28BrN3O4/c1-17(2)18-8-10-19(11-9-18)29-28-23(21-6-4-5-7-26(21)35-28)15-27(32(39)40-3)36(29)31(38)30(37)24-16-34-25-13-12-20(33)14-22(24)25/h4-14,16-17,27,29,34-35H,15H2,1-3H3/t27-,29+/m1/s1.
What are the key properties of methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 598.50 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52940609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).