2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone

C28H26Cl2FN2O2+ — CID 129420531

IUPAC2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone
SMILESCc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26Cl2FN2O2/c1-17-3-10-25-22(13-17)23-15-33(2,16-27(34)21-9-6-19(29)14-24(21)30)12-11-26(23)32(25)28(35)18-4-7-20(31)8-5-18/h3-10,13-14,23,26H,11-12,15-16H2,1-2H3/q+1/t23-,26+,33-/m0/s1
InChIKeyAZYVKUFRFDZGKF-HZNDVDBESA-N
MW512.43 g/mol
LogP6.29
Rot. Bonds4

About 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone

2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 129420531) has the molecular formula C28H26Cl2FN2O2+ and a molecular weight of 512.43 g/mol. Its IUPAC name is 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone
PubChem CID129420531
Molecular FormulaC28H26Cl2FN2O2+
Molecular Weight512.43 g/mol
Exact Mass511.13
IUPAC Name2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone
SMILESCc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H26Cl2FN2O2/c1-17-3-10-25-22(13-17)23-15-33(2,16-27(34)21-9-6-19(29)14-24(21)30)12-11-26(23)32(25)28(35)18-4-7-20(31)8-5-18/h3-10,13-14,23,26H,11-12,15-16H2,1-2H3/q+1/t23-,26+,33-/m0/s1
InChIKeyAZYVKUFRFDZGKF-HZNDVDBESA-N
XLogP6.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone (CID 129420531) is 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone is Cc1ccc2c(c1)[C@@H]1C[N@@+](C)(CC(=O)c3ccc(Cl)cc3Cl)CC[C@H]1N2C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is AZYVKUFRFDZGKF-HZNDVDBESA-N. The full InChI is InChI=1S/C28H26Cl2FN2O2/c1-17-3-10-25-22(13-17)23-15-33(2,16-27(34)21-9-6-19(29)14-24(21)30)12-11-26(23)32(25)28(35)18-4-7-20(31)8-5-18/h3-10,13-14,23,26H,11-12,15-16H2,1-2H3/q+1/t23-,26+,33-/m0/s1.
What are the key properties of 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone?
2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 512.43 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,9bR)-5-(4-fluorobenzoyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 129420531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).