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

C26H21FN6O2 — CID 143848689

IUPAC(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C26H21FN6O2/c27-18-10-8-16(9-11-18)24-23-20(19-6-1-2-7-21(19)28-23)13-22(26(34)35)33(24)14-15-4-3-5-17(12-15)25-29-31-32-30-25/h1-12,22,24,28H,13-14H2,(H,34,35)(H,29,30,31,32)/t22-,24?/m1/s1
InChIKeyZSALHBGCNKXYEK-LETIRJCYSA-N
MW468.49 g/mol
LogP4.09
Rot. Bonds5

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

(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 143848689) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID143848689
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1Cc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C26H21FN6O2/c27-18-10-8-16(9-11-18)24-23-20(19-6-1-2-7-21(19)28-23)13-22(26(34)35)33(24)14-15-4-3-5-17(12-15)25-29-31-32-30-25/h1-12,22,24,28H,13-14H2,(H,34,35)(H,29,30,31,32)/t22-,24?/m1/s1
InChIKeyZSALHBGCNKXYEK-LETIRJCYSA-N
XLogP4.09
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,3S)-2-benzyl-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 42598089
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
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
CID 10299655
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
1-phenyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-amine
CID 122571990
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2H-tetrazol-5-yl)phenyl]methanone
CID 46179590
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R)-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 125447493
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 143848689) is (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@H]1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1Cc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is ZSALHBGCNKXYEK-LETIRJCYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c27-18-10-8-16(9-11-18)24-23-20(19-6-1-2-7-21(19)28-23)13-22(26(34)35)33(24)14-15-4-3-5-17(12-15)25-29-31-32-30-25/h1-12,22,24,28H,13-14H2,(H,34,35)(H,29,30,31,32)/t22-,24?/m1/s1.
What are the key properties of (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 468.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluorophenyl)-2-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 143848689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).