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

C31H27N3O4 — CID 52948134

IUPACmethyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-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]c3ccccc23)cc1
InChIInChI=1S/C31H27N3O4/c1-3-18-12-14-19(15-13-18)28-27-22(20-8-5-7-11-25(20)33-27)16-26(31(37)38-2)34(28)30(36)29(35)23-17-32-24-10-6-4-9-21(23)24/h4-15,17,26,28,32-33H,3,16H2,1-2H3/t26-,28+/m1/s1
InChIKeyOURKBUZOMILCOI-IAPPQJPRSA-N
MW505.57 g/mol
LogP5.11
Rot. Bonds5

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

methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52948134) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52948134
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Namemethyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-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]c3ccccc23)cc1
InChIInChI=1S/C31H27N3O4/c1-3-18-12-14-19(15-13-18)28-27-22(20-8-5-7-11-25(20)33-27)16-26(31(37)38-2)34(28)30(36)29(35)23-17-32-24-10-6-4-9-21(23)24/h4-15,17,26,28,32-33H,3,16H2,1-2H3/t26-,28+/m1/s1
InChIKeyOURKBUZOMILCOI-IAPPQJPRSA-N
XLogP5.11
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.11
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)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52948134) is methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-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]c3ccccc23)cc1.
What is the InChIKey of methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OURKBUZOMILCOI-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-3-18-12-14-19(15-13-18)28-27-22(20-8-5-7-11-25(20)33-27)16-26(31(37)38-2)34(28)30(36)29(35)23-17-32-24-10-6-4-9-21(23)24/h4-15,17,26,28,32-33H,3,16H2,1-2H3/t26-,28+/m1/s1.
What are the key properties of methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R)-1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52948134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).