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

C30H25N3O4 — CID 52945788

IUPACmethyl (1S,3S)-2-[2-(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]c2ccccc12
InChIInChI=1S/C30H25N3O4/c1-17-11-13-18(14-12-17)27-26-21(19-7-4-6-10-24(19)32-26)15-25(30(36)37-2)33(27)29(35)28(34)22-16-31-23-9-5-3-8-20(22)23/h3-14,16,25,27,31-32H,15H2,1-2H3/t25-,27-/m0/s1
InChIKeyMYXLKJNTRQXLJP-BDYUSTAISA-N
MW491.55 g/mol
LogP4.86
Rot. Bonds4

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

methyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52945788) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is methyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52945788
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Namemethyl (1S,3S)-2-[2-(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]c2ccccc12
InChIInChI=1S/C30H25N3O4/c1-17-11-13-18(14-12-17)27-26-21(19-7-4-6-10-24(19)32-26)15-25(30(36)37-2)33(27)29(35)28(34)22-16-31-23-9-5-3-8-20(22)23/h3-14,16,25,27,31-32H,15H2,1-2H3/t25-,27-/m0/s1
InChIKeyMYXLKJNTRQXLJP-BDYUSTAISA-N
XLogP4.86
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.86
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,3S)-2-[2-(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 (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52945788) is methyl (1S,3S)-2-[2-(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 (1S,3S)-2-[2-(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 (1S,3S)-2-[2-(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]c2ccccc12.
What is the InChIKey of methyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MYXLKJNTRQXLJP-BDYUSTAISA-N. The full InChI is InChI=1S/C30H25N3O4/c1-17-11-13-18(14-12-17)27-26-21(19-7-4-6-10-24(19)32-26)15-25(30(36)37-2)33(27)29(35)28(34)22-16-31-23-9-5-3-8-20(22)23/h3-14,16,25,27,31-32H,15H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of methyl (1S,3S)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3S)-2-[2-(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 491.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S)-2-[2-(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 52945788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).