(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C23H21FN4O — CID 25366234

IUPAC(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCn1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cn1
InChIInChI=1S/C23H21FN4O/c1-2-27-14-15(13-25-27)23(29)28-12-11-17-16-7-4-6-10-20(16)26-21(17)22(28)18-8-3-5-9-19(18)24/h3-10,13-14,22,26H,2,11-12H2,1H3/t22-/m1/s1
InChIKeyCSNVRNOBDGRKJN-JOCHJYFZSA-N
MW388.45 g/mol
LogP4.31
Rot. Bonds3

About (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 25366234) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID25366234
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCCn1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cn1
InChIInChI=1S/C23H21FN4O/c1-2-27-14-15(13-25-27)23(29)28-12-11-17-16-7-4-6-10-20(16)26-21(17)22(28)18-8-3-5-9-19(18)24/h3-10,13-14,22,26H,2,11-12H2,1H3/t22-/m1/s1
InChIKeyCSNVRNOBDGRKJN-JOCHJYFZSA-N
XLogP4.31
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239960
1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920740
2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]chromen-4-one
CID 25461488
1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
CID 45169331
[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 45253131
6-chloro-2-[2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 42567526
1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45238836
N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920705
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(1H-indol-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 141136735
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 42121348

Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 25366234) is (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is CCn1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is CSNVRNOBDGRKJN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-2-27-14-15(13-25-27)23(29)28-12-11-17-16-7-4-6-10-20(16)26-21(17)22(28)18-8-3-5-9-19(18)24/h3-10,13-14,22,26H,2,11-12H2,1H3/t22-/m1/s1.
What are the key properties of (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 388.45 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 25366234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).