2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H21FN10 — CID 70986871

IUPAC2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(-c3nn[nH]n3)c2)cc1-c1nn[nH]n1
InChIInChI=1S/C26H21FN10/c27-21-9-8-15(12-20(21)26-31-35-36-32-26)14-37-11-10-19-18-6-1-2-7-22(18)28-23(19)24(37)16-4-3-5-17(13-16)25-29-33-34-30-25/h1-9,12-13,24,28H,10-11,14H2,(H,29,30,33,34)(H,31,32,35,36)
InChIKeySLLITCAVLYOWOM-UHFFFAOYSA-N
MW492.52 g/mol
LogP3.81
Rot. Bonds5

About 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 70986871) has the molecular formula C26H21FN10 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID70986871
Molecular FormulaC26H21FN10
Molecular Weight492.52 g/mol
Exact Mass492.19
IUPAC Name2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(-c3nn[nH]n3)c2)cc1-c1nn[nH]n1
InChIInChI=1S/C26H21FN10/c27-21-9-8-15(12-20(21)26-31-35-36-32-26)14-37-11-10-19-18-6-1-2-7-22(18)28-23(19)24(37)16-4-3-5-17(13-16)25-29-33-34-30-25/h1-9,12-13,24,28H,10-11,14H2,(H,29,30,33,34)(H,31,32,35,36)
InChIKeySLLITCAVLYOWOM-UHFFFAOYSA-N
XLogP3.81
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 70986871) is 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(-c3nn[nH]n3)c2)cc1-c1nn[nH]n1.
What is the InChIKey of 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is SLLITCAVLYOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN10/c27-21-9-8-15(12-20(21)26-31-35-36-32-26)14-37-11-10-19-18-6-1-2-7-22(18)28-23(19)24(37)16-4-3-5-17(13-16)25-29-33-34-30-25/h1-9,12-13,24,28H,10-11,14H2,(H,29,30,33,34)(H,31,32,35,36).
What are the key properties of 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 492.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-[3-(2H-tetrazol-5-yl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 70986871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).