8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C18H14ClF2N3O4S — CID 133297605

IUPAC8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H14ClF2N3O4S/c19-10-1-3-14-12(7-10)13-9-23(6-5-15(13)22-14)16-4-2-11(8-17(16)24(25)26)29(27,28)18(20)21/h1-4,7-8,18,22H,5-6,9H2
InChIKeyAQAQJWDBWOBXIM-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.29
Rot. Bonds4

About 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 133297605) has the molecular formula C18H14ClF2N3O4S and a molecular weight of 441.84 g/mol. Its IUPAC name is 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID133297605
Molecular FormulaC18H14ClF2N3O4S
Molecular Weight441.84 g/mol
Exact Mass441.04
IUPAC Name8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C18H14ClF2N3O4S/c19-10-1-3-14-12(7-10)13-9-23(6-5-15(13)22-14)16-4-2-11(8-17(16)24(25)26)29(27,28)18(20)21/h1-4,7-8,18,22H,5-6,9H2
InChIKeyAQAQJWDBWOBXIM-UHFFFAOYSA-N
XLogP4.29
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole 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

8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 71937312
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298184
8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133393379
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 30858144
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-6-fluoro-2,3-dihydroindole
CID 133300024
4-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-3-nitrobenzenesulfonamide
CID 108777519
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
2-butylsulfonyl-8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089291
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 87019891

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 133297605) is 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is AQAQJWDBWOBXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O4S/c19-10-1-3-14-12(7-10)13-9-23(6-5-15(13)22-14)16-4-2-11(8-17(16)24(25)26)29(27,28)18(20)21/h1-4,7-8,18,22H,5-6,9H2.
What are the key properties of 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 441.84 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 133297605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).