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

C22H24ClN6O+ — CID 11894422

IUPAC1-[(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
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H23ClN6O/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
InChIKeySSDCVOWMGCLSRS-XLIONFOSSA-O
MW423.93 g/mol
LogP1.72
Rot. Bonds3

About 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

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 (PubChem CID 11894422) has the molecular formula C22H24ClN6O+ and a molecular weight of 423.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID11894422
Molecular FormulaC22H24ClN6O+
Molecular Weight423.93 g/mol
Exact Mass423.17
IUPAC Name1-[(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
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H23ClN6O/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
InChIKeySSDCVOWMGCLSRS-XLIONFOSSA-O
XLogP1.72
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-cyclopropylmethanone
CID 6988224
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531
(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
CID 7039658
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7350524
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
CID 6596221
(4aS,9bR)-5-(2,6-dichlorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928302
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)Cn1nnc(-c2ccccc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is SSDCVOWMGCLSRS-XLIONFOSSA-O. The full InChI is InChI=1S/C22H23ClN6O/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-[(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?
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 has a molecular weight of 423.93 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11894422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).