1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H18ClFN4 — CID 45177647

IUPAC1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cccc(Cl)c1C1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1
InChIInChI=1S/C21H18ClFN4/c22-16-5-3-6-17(23)19(16)21-20-15(14-4-1-2-7-18(14)25-20)9-11-27(21)12-13-8-10-24-26-13/h1-8,10,21,25H,9,11-12H2,(H,24,26)
InChIKeyZXUVVYHMGGODJH-UHFFFAOYSA-N
MW380.85 g/mol
LogP4.83
Rot. Bonds3

About 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45177647) has the molecular formula C21H18ClFN4 and a molecular weight of 380.85 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45177647
Molecular FormulaC21H18ClFN4
Molecular Weight380.85 g/mol
Exact Mass380.12
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cccc(Cl)c1C1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1
InChIInChI=1S/C21H18ClFN4/c22-16-5-3-6-17(23)19(16)21-20-15(14-4-1-2-7-18(14)25-20)9-11-27(21)12-13-8-10-24-26-13/h1-8,10,21,25H,9,11-12H2,(H,24,26)
InChIKeyZXUVVYHMGGODJH-UHFFFAOYSA-N
XLogP4.83
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,5,10-Tetrahydropyrazolo[3,4-a]carbazole
CID 645436
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
4-[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-1H-indole
CID 2729517
7-Chloro-1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole
CID 829981
3-(6-chloropyridazin-3-yl)-1H-indole
CID 2763611
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
N-(1-(2-chlorobenzyl)piperidin-4-yl)-1H-indazol-5-amine
CID 17838202
N-(1-(2-chlorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098468
N-(1-(2-chlorobenzyl)pyrrolidin-3-yl)-1H-indazol-5-amine
CID 21098469
N-(1-(3-chlorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098478
N-(1-(3-chlorobenzyl)pyrrolidin-3-yl)-1H-indazol-5-amine
CID 21098480
N-(1-(4-chlorobenzyl)piperidin-3-yl)-1H-indazol-5-amine
CID 21098488

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45177647) is 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1cccc(Cl)c1C1c2[nH]c3ccccc3c2CCN1Cc1ccn[nH]1.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZXUVVYHMGGODJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4/c22-16-5-3-6-17(23)19(16)21-20-15(14-4-1-2-7-18(14)25-20)9-11-27(21)12-13-8-10-24-26-13/h1-8,10,21,25H,9,11-12H2,(H,24,26).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 380.85 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45177647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).