1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

C22H23FN6O — CID 3438303

IUPAC1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2F)n1
InChIInChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3
InChIKeyFSCVDPOZJLMSOL-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.62
Rot. Bonds3

About 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 3438303) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID3438303
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2F)n1
InChIInChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3
InChIKeyFSCVDPOZJLMSOL-UHFFFAOYSA-N
XLogP2.62
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone with MolForge

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Related Compounds

N-(2-{2-[2-(2-Methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-propionamide
CID 650750
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-p-tolyl-tetrazol-2-yl)-ethanone
CID 863239
1-(4-fluorophenyl)-4-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperazine
CID 1264121
1-Pyrrolidin-1-yl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethanone
CID 146402509
Cyclobutanecarboxylic acid (2-{2-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 646656
2-[5-(4-Dimethylamino-phenyl)-tetrazol-2-yl]-1-(3-methyl-piperidin-1-yl)-ethanone
CID 3176429
N-(4-butan-2-ylphenyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 2904020
2-[5-(2-Fluorophenyl)tetrazol-2-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3185057
1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]ethanone
CID 3690734
2-[5-(2-chlorophenyl)-2H-tetrazol-2-yl]-1-(2,8-dimethyl-1,2,3,4,4a,9b-hexahydro-5H-pyrido[4,3-b]indol-5-yl)ethanone
CID 5038378
N-cyclohexyl-2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-methylacetamide
CID 860880
1-(2,3-Dihydroindol-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 2106057

Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (CID 3438303) is 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cn1nnc(-c2ccccc2F)n1.
What is the InChIKey of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is FSCVDPOZJLMSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-14-7-8-19-16(11-14)17-12-27(2)10-9-20(17)29(19)21(30)13-28-25-22(24-26-28)15-5-3-4-6-18(15)23/h3-8,11,17,20H,9-10,12-13H2,1-2H3.
What are the key properties of 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 406.47 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 3438303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).