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

C32H29N3O4 — CID 52946935

IUPACmethyl (1S,3R)-2-[2-(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]c2ccccc12
InChIInChI=1S/C32H29N3O4/c1-18(2)19-12-14-20(15-13-19)29-28-23(21-8-5-7-11-26(21)34-28)16-27(32(38)39-3)35(29)31(37)30(36)24-17-33-25-10-6-4-9-22(24)25/h4-15,17-18,27,29,33-34H,16H2,1-3H3/t27-,29+/m1/s1
InChIKeyWLJQPGGBZSWFKH-PXJZQJOASA-N
MW519.60 g/mol
LogP5.67
Rot. Bonds5

About methyl (1S,3R)-2-[2-(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-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52946935) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl (1S,3R)-2-[2-(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-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52946935
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Namemethyl (1S,3R)-2-[2-(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]c2ccccc12
InChIInChI=1S/C32H29N3O4/c1-18(2)19-12-14-20(15-13-19)29-28-23(21-8-5-7-11-26(21)34-28)16-27(32(38)39-3)35(29)31(37)30(36)24-17-33-25-10-6-4-9-22(24)25/h4-15,17-18,27,29,33-34H,16H2,1-3H3/t27-,29+/m1/s1
InChIKeyWLJQPGGBZSWFKH-PXJZQJOASA-N
XLogP5.67
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.67
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-(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-(1H-indol-3-yl)-2-oxoacetyl]-1-(4-propan-2-ylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52946935) is methyl (1S,3R)-2-[2-(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-(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-(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]c2ccccc12.
What is the InChIKey of methyl (1S,3R)-2-[2-(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 WLJQPGGBZSWFKH-PXJZQJOASA-N. The full InChI is InChI=1S/C32H29N3O4/c1-18(2)19-12-14-20(15-13-19)29-28-23(21-8-5-7-11-26(21)34-28)16-27(32(38)39-3)35(29)31(37)30(36)24-17-33-25-10-6-4-9-22(24)25/h4-15,17-18,27,29,33-34H,16H2,1-3H3/t27-,29+/m1/s1.
What are the key properties of methyl (1S,3R)-2-[2-(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-(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 519.60 g/mol, XLogP of 5.67, 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-(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 52946935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).