methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate

C26H23N3O3 — CID 177374522

IUPACmethyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-32-26(31)18-8-6-17(7-9-18)25(30)28-19-12-10-16(11-13-19)23-24-21(14-15-27-23)20-4-2-3-5-22(20)29-24/h2-13,23,27,29H,14-15H2,1H3,(H,28,30)
InChIKeyFATBOCSUIIXHOK-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.44
Rot. Bonds4

About methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate

methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate (PubChem CID 177374522) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate
PubChem CID177374522
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Namemethyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2)cc1
InChIInChI=1S/C26H23N3O3/c1-32-26(31)18-8-6-17(7-9-18)25(30)28-19-12-10-16(11-13-19)23-24-21(14-15-27-23)20-4-2-3-5-22(20)29-24/h2-13,23,27,29H,14-15H2,1H3,(H,28,30)
InChIKeyFATBOCSUIIXHOK-UHFFFAOYSA-N
XLogP4.44
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
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 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate (CID 177374522) is methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate?
The InChIKey is FATBOCSUIIXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-32-26(31)18-8-6-17(7-9-18)25(30)28-19-12-10-16(11-13-19)23-24-21(14-15-27-23)20-4-2-3-5-22(20)29-24/h2-13,23,27,29H,14-15H2,1H3,(H,28,30).
What are the key properties of methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate?
methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate has a molecular weight of 425.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 177374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).