[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone

C27H27FN3O3+ — CID 4298189

IUPAC[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc2c(c1)C1C[N+](C)(Cc3ccc([N+](=O)[O-])cc3)CCC1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN3O3/c1-18-3-12-25-23(15-18)24-17-31(2,16-19-4-10-22(11-5-19)30(33)34)14-13-26(24)29(25)27(32)20-6-8-21(28)9-7-20/h3-12,15,24,26H,13-14,16-17H2,1-2H3/q+1
InChIKeyXSUSQMRIFFGNSS-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.21
Rot. Bonds4

About [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone

[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone (PubChem CID 4298189) has the molecular formula C27H27FN3O3+ and a molecular weight of 460.53 g/mol. Its IUPAC name is [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
PubChem CID4298189
Molecular FormulaC27H27FN3O3+
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc2c(c1)C1C[N+](C)(Cc3ccc([N+](=O)[O-])cc3)CCC1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27FN3O3/c1-18-3-12-25-23(15-18)24-17-31(2,16-19-4-10-22(11-5-19)30(33)34)14-13-26(24)29(25)27(32)20-6-8-21(28)9-7-20/h3-12,15,24,26H,13-14,16-17H2,1-2H3/q+1
InChIKeyXSUSQMRIFFGNSS-UHFFFAOYSA-N
XLogP5.21
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone (CID 4298189) is [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone is Cc1ccc2c(c1)C1C[N+](C)(Cc3ccc([N+](=O)[O-])cc3)CCC1N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is XSUSQMRIFFGNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN3O3/c1-18-3-12-25-23(15-18)24-17-31(2,16-19-4-10-22(11-5-19)30(33)34)14-13-26(24)29(25)27(32)20-6-8-21(28)9-7-20/h3-12,15,24,26H,13-14,16-17H2,1-2H3/q+1.
What are the key properties of [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
[2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 460.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-dimethyl-2-[(4-nitrophenyl)methyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 4298189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).