methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C24H24N2O5 — CID 161295067

IUPACmethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCC(=O)N1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h5-12,19,22,25H,4,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyVGWFCRRNSYWNQX-KNQAVFIVSA-N
MW420.47 g/mol
LogP3.38
Rot. Bonds4

About methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 161295067) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID161295067
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCCC(=O)N1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC
InChIInChI=1S/C24H24N2O5/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h5-12,19,22,25H,4,13H2,1-3H3/t19-,22+/m1/s1
InChIKeyVGWFCRRNSYWNQX-KNQAVFIVSA-N
XLogP3.38
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 161295067) is methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is CCC(=O)N1[C@@H](c2ccc(C(=O)OC)cc2)c2[nH]c3ccccc3c2C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VGWFCRRNSYWNQX-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-20(27)26-19(24(29)31-3)13-17-16-7-5-6-8-18(16)25-21(17)22(26)14-9-11-15(12-10-14)23(28)30-2/h5-12,19,22,25H,4,13H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-(4-methoxycarbonylphenyl)-2-propanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 161295067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).