(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

C27H28FN7 — CID 58398350

IUPAC(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(c2cnn(C)c2)N[C@@H](c2nc(-c3cccc(F)c3)n[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H28FN7/c1-3-4-12-27(18-15-29-35(2)16-18)24-21(20-10-5-6-11-22(20)30-24)14-23(32-27)26-31-25(33-34-26)17-8-7-9-19(28)13-17/h5-11,13,15-16,23,30,32H,3-4,12,14H2,1-2H3,(H,31,33,34)/t23-,27?/m1/s1
InChIKeyXNEYYROALFIEDQ-BRIWLPCBSA-N
MW469.57 g/mol
LogP5.15
Rot. Bonds6

About (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 58398350) has the molecular formula C27H28FN7 and a molecular weight of 469.57 g/mol. Its IUPAC name is (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID58398350
Molecular FormulaC27H28FN7
Molecular Weight469.57 g/mol
Exact Mass469.24
IUPAC Name(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCC1(c2cnn(C)c2)N[C@@H](c2nc(-c3cccc(F)c3)n[nH]2)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C27H28FN7/c1-3-4-12-27(18-15-29-35(2)16-18)24-21(20-10-5-6-11-22(20)30-24)14-23(32-27)26-31-25(33-34-26)17-8-7-9-19(28)13-17/h5-11,13,15-16,23,30,32H,3-4,12,14H2,1-2H3,(H,31,33,34)/t23-,27?/m1/s1
InChIKeyXNEYYROALFIEDQ-BRIWLPCBSA-N
XLogP5.15
TPSA87.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole (CID 58398350) is (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCC1(c2cnn(C)c2)N[C@@H](c2nc(-c3cccc(F)c3)n[nH]2)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is XNEYYROALFIEDQ-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H28FN7/c1-3-4-12-27(18-15-29-35(2)16-18)24-21(20-10-5-6-11-22(20)30-24)14-23(32-27)26-31-25(33-34-26)17-8-7-9-19(28)13-17/h5-11,13,15-16,23,30,32H,3-4,12,14H2,1-2H3,(H,31,33,34)/t23-,27?/m1/s1.
What are the key properties of (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole?
(3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 469.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 58398350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).