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

C29H21BrClN3O4 — CID 52949568

IUPACmethyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C29H21BrClN3O4/c1-38-29(37)24-13-20-18-4-2-3-5-23(18)33-25(20)26(15-6-9-17(31)10-7-15)34(24)28(36)27(35)21-14-32-22-11-8-16(30)12-19(21)22/h2-12,14,24,26,32-33H,13H2,1H3/t24-,26+/m0/s1
InChIKeyTYWFLGPVIYAXCZ-AZGAKELHSA-N
MW590.86 g/mol
LogP5.96
Rot. Bonds4

About methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52949568) has the molecular formula C29H21BrClN3O4 and a molecular weight of 590.86 g/mol. Its IUPAC name is methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52949568
Molecular FormulaC29H21BrClN3O4
Molecular Weight590.86 g/mol
Exact Mass589.04
IUPAC Namemethyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C(=O)C(=O)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C29H21BrClN3O4/c1-38-29(37)24-13-20-18-4-2-3-5-23(18)33-25(20)26(15-6-9-17(31)10-7-15)34(24)28(36)27(35)21-14-32-22-11-8-16(30)12-19(21)22/h2-12,14,24,26,32-33H,13H2,1H3/t24-,26+/m0/s1
InChIKeyTYWFLGPVIYAXCZ-AZGAKELHSA-N
XLogP5.96
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 55.96
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-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52949568) is methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is TYWFLGPVIYAXCZ-AZGAKELHSA-N. The full InChI is InChI=1S/C29H21BrClN3O4/c1-38-29(37)24-13-20-18-4-2-3-5-23(18)33-25(20)26(15-6-9-17(31)10-7-15)34(24)28(36)27(35)21-14-32-22-11-8-16(30)12-19(21)22/h2-12,14,24,26,32-33H,13H2,1H3/t24-,26+/m0/s1.
What are the key properties of methyl (1R,3S)-2-[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]-1-(4-chlorophenyl)-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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 590.86 g/mol, XLogP of 5.96, 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-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).