(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H30FN5O3 — CID 88995445

IUPAC(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C31H30FN5O3/c1-21-4-13-28-27(18-21)26-14-16-37(31(38)40-25-11-7-23(32)8-12-25)30(29(26)35-28)22-5-9-24(10-6-22)39-17-3-2-15-36-20-33-19-34-36/h4-13,18-20,30,35H,2-3,14-17H2,1H3
InChIKeyYEKZKGMKHHARRL-UHFFFAOYSA-N
MW539.61 g/mol
LogP6.21
Rot. Bonds8

About (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 88995445) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID88995445
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC Name(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C31H30FN5O3/c1-21-4-13-28-27(18-21)26-14-16-37(31(38)40-25-11-7-23(32)8-12-25)30(29(26)35-28)22-5-9-24(10-6-22)39-17-3-2-15-36-20-33-19-34-36/h4-13,18-20,30,35H,2-3,14-17H2,1H3
InChIKeyYEKZKGMKHHARRL-UHFFFAOYSA-N
XLogP6.21
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 88995445) is (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)Oc1ccc(F)cc1)C3c1ccc(OCCCCn2cncn2)cc1.
What is the InChIKey of (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is YEKZKGMKHHARRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-21-4-13-28-27(18-21)26-14-16-37(31(38)40-25-11-7-23(32)8-12-25)30(29(26)35-28)22-5-9-24(10-6-22)39-17-3-2-15-36-20-33-19-34-36/h4-13,18-20,30,35H,2-3,14-17H2,1H3.
What are the key properties of (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-methyl-1-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 88995445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).