propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

C26H27ClN2O4 — CID 22417724

IUPACpropan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(OC)c1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12
InChIInChI=1S/C26H27ClN2O4/c1-5-32-26(31-4)23-22-20(14-28-24(23)25(30)33-15(2)3)29-19-12-8-10-17(21(19)22)13-16-9-6-7-11-18(16)27/h6-12,14-15,26,29H,5,13H2,1-4H3
InChIKeyUFYGFKHFWLHYQC-UHFFFAOYSA-N
MW466.97 g/mol
LogP6.21
Rot. Bonds8

About propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate

propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 22417724) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID22417724
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Namepropan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(OC)c1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12
InChIInChI=1S/C26H27ClN2O4/c1-5-32-26(31-4)23-22-20(14-28-24(23)25(30)33-15(2)3)29-19-12-8-10-17(21(19)22)13-16-9-6-7-11-18(16)27/h6-12,14-15,26,29H,5,13H2,1-4H3
InChIKeyUFYGFKHFWLHYQC-UHFFFAOYSA-N
XLogP6.21
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 22417724) is propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(OC)c1c(C(=O)OC(C)C)ncc2[nH]c3cccc(Cc4ccccc4Cl)c3c12.
What is the InChIKey of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UFYGFKHFWLHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c1-5-32-26(31-4)23-22-20(14-28-24(23)25(30)33-15(2)3)29-19-12-8-10-17(21(19)22)13-16-9-6-7-11-18(16)27/h6-12,14-15,26,29H,5,13H2,1-4H3.
What are the key properties of propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate?
propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 466.97 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(2-chlorophenyl)methyl]-4-[ethoxy(methoxy)methyl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22417724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).