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

C30H24BrN3O4 — CID 52944496

IUPACmethyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C30H24BrN3O4/c1-16-7-9-17(10-8-16)27-26-21(19-5-3-4-6-24(19)33-26)14-25(30(37)38-2)34(27)29(36)28(35)22-15-32-23-12-11-18(31)13-20(22)23/h3-13,15,25,27,32-33H,14H2,1-2H3/t25-,27+/m0/s1
InChIKeyVQEORZWVDDQWJM-AHKZPQOWSA-N
MW570.44 g/mol
LogP5.62
Rot. Bonds4

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

methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52944496) has the molecular formula C30H24BrN3O4 and a molecular weight of 570.44 g/mol. Its IUPAC name is methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52944496
Molecular FormulaC30H24BrN3O4
Molecular Weight570.44 g/mol
Exact Mass569.10
IUPAC Namemethyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C30H24BrN3O4/c1-16-7-9-17(10-8-16)27-26-21(19-5-3-4-6-24(19)33-26)14-25(30(37)38-2)34(27)29(36)28(35)22-15-32-23-12-11-18(31)13-20(22)23/h3-13,15,25,27,32-33H,14H2,1-2H3/t25-,27+/m0/s1
InChIKeyVQEORZWVDDQWJM-AHKZPQOWSA-N
XLogP5.62
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.44
LogP ≤ 55.62
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 (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52944496) is methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(C)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VQEORZWVDDQWJM-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H24BrN3O4/c1-16-7-9-17(10-8-16)27-26-21(19-5-3-4-6-24(19)33-26)14-25(30(37)38-2)34(27)29(36)28(35)22-15-32-23-12-11-18(31)13-20(22)23/h3-13,15,25,27,32-33H,14H2,1-2H3/t25-,27+/m0/s1.
What are the key properties of methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 570.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52944496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).