1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C25H22FN3O2 — CID 50759128

IUPAC1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)C3c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2/c1-31-19-11-12-22-21(15-19)20-13-14-29(25(30)27-18-5-3-2-4-6-18)24(23(20)28-22)16-7-9-17(26)10-8-16/h2-12,15,24,28H,13-14H2,1H3,(H,27,30)
InChIKeyYLRCCQVSSZPXAW-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.50
Rot. Bonds3

About 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 50759128) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID50759128
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)C3c1ccc(F)cc1
InChIInChI=1S/C25H22FN3O2/c1-31-19-11-12-22-21(15-19)20-13-14-29(25(30)27-18-5-3-2-4-6-18)24(23(20)28-22)16-7-9-17(26)10-8-16/h2-12,15,24,28H,13-14H2,1H3,(H,27,30)
InChIKeyYLRCCQVSSZPXAW-UHFFFAOYSA-N
XLogP5.50
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 50759128) is 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Nc1ccccc1)C3c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is YLRCCQVSSZPXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-31-19-11-12-22-21(15-19)20-13-14-29(25(30)27-18-5-3-2-4-6-18)24(23(20)28-22)16-7-9-17(26)10-8-16/h2-12,15,24,28H,13-14H2,1H3,(H,27,30).
What are the key properties of 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methoxy-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 50759128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).