1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

C22H24FN6O+ — CID 7291312

IUPAC1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=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/p+1/t17-,20-/m1/s1
InChIKeyFSCVDPOZJLMSOL-YLJYHZDGSA-O
MW407.47 g/mol
LogP1.21
Rot. Bonds3

About 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone

1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 7291312) has the molecular formula C22H24FN6O+ and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID7291312
Molecular FormulaC22H24FN6O+
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=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/p+1/t17-,20-/m1/s1
InChIKeyFSCVDPOZJLMSOL-YLJYHZDGSA-O
XLogP1.21
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]ethanone
CID 11894422
1-[(4aR,9bR)-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 7291311
1-[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 11893925
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
N-(2-fluoro-4-methylphenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7602043
(4aS,9bR)-2,8-dimethyl-5-(2,3,4-trifluorophenyl)sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928306
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303
1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 41113449
N-(3-acetamidophenyl)-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
CID 1168126
2-methyl-1-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 42922246
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone (CID 7291312) is 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=O)Cn1nnc(-c2ccccc2F)n1.
What is the InChIKey of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is FSCVDPOZJLMSOL-YLJYHZDGSA-O. 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/p+1/t17-,20-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone?
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7291312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).