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

C27H26N2O3 — CID 57400841

IUPACmethyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-31-27(30)26-15-23-22-9-5-6-10-24(22)28-25(23)17-29(26)16-19-11-13-21(14-12-19)32-18-20-7-3-2-4-8-20/h2-14,26,28H,15-18H2,1H3/t26-/m1/s1
InChIKeyXXLNXIHLKPTBFY-AREMUKBSSA-N
MW426.52 g/mol
LogP4.85
Rot. Bonds6

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

methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 57400841) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID57400841
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-31-27(30)26-15-23-22-9-5-6-10-24(22)28-25(23)17-29(26)16-19-11-13-21(14-12-19)32-18-20-7-3-2-4-8-20/h2-14,26,28H,15-18H2,1H3/t26-/m1/s1
InChIKeyXXLNXIHLKPTBFY-AREMUKBSSA-N
XLogP4.85
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 57400841) is methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XXLNXIHLKPTBFY-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-31-27(30)26-15-23-22-9-5-6-10-24(22)28-25(23)17-29(26)16-19-11-13-21(14-12-19)32-18-20-7-3-2-4-8-20/h2-14,26,28H,15-18H2,1H3/t26-/m1/s1.
What are the key properties of methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 57400841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).