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

C29H22BrN3O4 — CID 52949332

IUPACmethyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C29H22BrN3O4/c1-37-29(36)24-14-19-16-8-4-7-13-23(16)32-25(19)26(18-10-2-5-11-21(18)30)33(24)28(35)27(34)20-15-31-22-12-6-3-9-17(20)22/h2-13,15,24,26,31-32H,14H2,1H3/t24-,26+/m0/s1
InChIKeyOLSPTLIKAIBFNX-AZGAKELHSA-N
MW556.42 g/mol
LogP5.31
Rot. Bonds4

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

methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 52949332) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID52949332
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC Namemethyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C29H22BrN3O4/c1-37-29(36)24-14-19-16-8-4-7-13-23(16)32-25(19)26(18-10-2-5-11-21(18)30)33(24)28(35)27(34)20-15-31-22-12-6-3-9-17(20)22/h2-13,15,24,26,31-32H,14H2,1H3/t24-,26+/m0/s1
InChIKeyOLSPTLIKAIBFNX-AZGAKELHSA-N
XLogP5.31
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.31
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'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 52949332) is methyl (1R,3S)-1-(2-bromophenyl)-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 (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Br)N1C(=O)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is OLSPTLIKAIBFNX-AZGAKELHSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c1-37-29(36)24-14-19-16-8-4-7-13-23(16)32-25(19)26(18-10-2-5-11-21(18)30)33(24)28(35)27(34)20-15-31-22-12-6-3-9-17(20)22/h2-13,15,24,26,31-32H,14H2,1H3/t24-,26+/m0/s1.
What are the key properties of methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 556.42 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S)-1-(2-bromophenyl)-2-[2-(1H-indol-3-yl)-2-oxoacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 52949332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).