acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid

C85H88Cl5F11N14O11S — CID 158105696

IUPACacetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid
SMILESC.CC(=O)O.CN1CCC(N)CC1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2N)c1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2[N+](=O)[O-])c1.Cc1cnc2[nH]c3c(C)c(C(=O)NC4CCN(C)CC4)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(=O)O)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(Cl)c3c2c1.O=S(=O)(O)O
InChIInChI=1S/C20H23ClN4O.C14H9ClF4N2O2.C14H11ClF4N2.C14H10ClF3N2.C14H11ClN2O2.C6H14N2.C2H4O2.CH4.H2O4S/c1-11-8-15-17-16(21)9-14(12(2)18(17)24-19(15)22-10-11)20(26)23-13-4-6-25(3)7-5-13;1-6-3-8(13(16)20-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)21(22)23;1-6-3-8(13(16)21-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)20;1-6-3-8-11-10(15)4-9(14(16,17)18)7(2)12(11)20-13(8)19-5-6;1-6-3-9-11-10(15)4-8(14(18)19)7(2)12(11)17-13(9)16-5-6;1-8-4-2-6(7)3-5-8;1-2(3)4;;1-5(2,3)4/h8-10,13H,4-7H2,1-3H3,(H,22,24)(H,23,26);3-5H,1-2H3;3-5H,20H2,1-2H3;3-5H,1-2H3,(H,19,20);3-5H,1-2H3,(H,16,17)(H,18,19);6H,2-5,7H2,1H3;1H3,(H,3,4);1H4;(H2,1,2,3,4)
InChIKeyDBQSRGLVOJFRRW-UHFFFAOYSA-N
MW1900.04 g/mol
LogP22.46
Rot. Bonds6

About acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid

acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid (PubChem CID 158105696) has the molecular formula C85H88Cl5F11N14O11S and a molecular weight of 1900.04 g/mol. Its IUPAC name is acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid.

Molecular Properties

Compound Nameacetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid
PubChem CID158105696
Molecular FormulaC85H88Cl5F11N14O11S
Molecular Weight1900.04 g/mol
Exact Mass1896.47
IUPAC Nameacetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid
SMILESC.CC(=O)O.CN1CCC(N)CC1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2N)c1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2[N+](=O)[O-])c1.Cc1cnc2[nH]c3c(C)c(C(=O)NC4CCN(C)CC4)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(=O)O)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(Cl)c3c2c1.O=S(=O)(O)O
InChIInChI=1S/C20H23ClN4O.C14H9ClF4N2O2.C14H11ClF4N2.C14H10ClF3N2.C14H11ClN2O2.C6H14N2.C2H4O2.CH4.H2O4S/c1-11-8-15-17-16(21)9-14(12(2)18(17)24-19(15)22-10-11)20(26)23-13-4-6-25(3)7-5-13;1-6-3-8(13(16)20-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)21(22)23;1-6-3-8(13(16)21-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)20;1-6-3-8-11-10(15)4-9(14(16,17)18)7(2)12(11)20-13(8)19-5-6;1-6-3-9-11-10(15)4-8(14(18)19)7(2)12(11)17-13(9)16-5-6;1-8-4-2-6(7)3-5-8;1-2(3)4;;1-5(2,3)4/h8-10,13H,4-7H2,1-3H3,(H,22,24)(H,23,26);3-5H,1-2H3;3-5H,20H2,1-2H3;3-5H,1-2H3,(H,19,20);3-5H,1-2H3,(H,16,17)(H,18,19);6H,2-5,7H2,1H3;1H3,(H,3,4);1H4;(H2,1,2,3,4)
InChIKeyDBQSRGLVOJFRRW-UHFFFAOYSA-N
XLogP22.46
TPSA391.78 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms127
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001900.04
LogP ≤ 522.46
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid?
The IUPAC name of acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid (CID 158105696) is acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid.
What is the SMILES notation for acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid?
The canonical SMILES for acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid is C.CC(=O)O.CN1CCC(N)CC1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2N)c1.Cc1cnc(F)c(-c2c(Cl)cc(C(F)(F)F)c(C)c2[N+](=O)[O-])c1.Cc1cnc2[nH]c3c(C)c(C(=O)NC4CCN(C)CC4)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(=O)O)cc(Cl)c3c2c1.Cc1cnc2[nH]c3c(C)c(C(F)(F)F)cc(Cl)c3c2c1.O=S(=O)(O)O.
What is the InChIKey of acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid?
The InChIKey is DBQSRGLVOJFRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O.C14H9ClF4N2O2.C14H11ClF4N2.C14H10ClF3N2.C14H11ClN2O2.C6H14N2.C2H4O2.CH4.H2O4S/c1-11-8-15-17-16(21)9-14(12(2)18(17)24-19(15)22-10-11)20(26)23-13-4-6-25(3)7-5-13;1-6-3-8(13(16)20-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)21(22)23;1-6-3-8(13(16)21-5-6)11-10(15)4-9(14(17,18)19)7(2)12(11)20;1-6-3-8-11-10(15)4-9(14(16,17)18)7(2)12(11)20-13(8)19-5-6;1-6-3-9-11-10(15)4-8(14(18)19)7(2)12(11)17-13(9)16-5-6;1-8-4-2-6(7)3-5-8;1-2(3)4;;1-5(2,3)4/h8-10,13H,4-7H2,1-3H3,(H,22,24)(H,23,26);3-5H,1-2H3;3-5H,20H2,1-2H3;3-5H,1-2H3,(H,19,20);3-5H,1-2H3,(H,16,17)(H,18,19);6H,2-5,7H2,1H3;1H3,(H,3,4);1H4;(H2,1,2,3,4).
What are the key properties of acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid?
acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid has a molecular weight of 1900.04 g/mol, XLogP of 22.46, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-chloro-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide;5-chloro-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid;5-chloro-3,8-dimethyl-7-(trifluoromethyl)-9H-pyrido[2,3-b]indole;3-chloro-2-(2-fluoro-5-methyl-3-pyridinyl)-6-methyl-5-(trifluoromethyl)aniline;3-[6-chloro-3-methyl-2-nitro-4-(trifluoromethyl)phenyl]-2-fluoro-5-methylpyridine;methane;1-methylpiperidin-4-amine;sulfuric acid is sourced from PubChem (CID 158105696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).