methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

C27H24ClN3O4 — CID 50759021

IUPACmethyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1
InChIInChI=1S/C27H24ClN3O4/c1-34-18-10-7-16(8-11-18)25-24-19(21-15-17(28)9-12-23(21)29-24)13-14-31(25)27(33)30-22-6-4-3-5-20(22)26(32)35-2/h3-12,15,25,29H,13-14H2,1-2H3,(H,30,33)
InChIKeyQKKLITDYULGDTP-UHFFFAOYSA-N
MW489.96 g/mol
LogP5.80
Rot. Bonds4

About methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate

methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (PubChem CID 50759021) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
PubChem CID50759021
Molecular FormulaC27H24ClN3O4
Molecular Weight489.96 g/mol
Exact Mass489.15
IUPAC Namemethyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1
InChIInChI=1S/C27H24ClN3O4/c1-34-18-10-7-16(8-11-18)25-24-19(21-15-17(28)9-12-23(21)29-24)13-14-31(25)27(33)30-22-6-4-3-5-20(22)26(32)35-2/h3-12,15,25,29H,13-14H2,1-2H3,(H,30,33)
InChIKeyQKKLITDYULGDTP-UHFFFAOYSA-N
XLogP5.80
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 55.80
H-Bond Donors ≤ 52
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 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate (CID 50759021) is methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
The InChIKey is QKKLITDYULGDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-34-18-10-7-16(8-11-18)25-24-19(21-15-17(28)9-12-23(21)29-24)13-14-31(25)27(33)30-22-6-4-3-5-20(22)26(32)35-2/h3-12,15,25,29H,13-14H2,1-2H3,(H,30,33).
What are the key properties of methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate?
methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate has a molecular weight of 489.96 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 50759021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).