6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride

C95H115BrClF6IN16O8 — CID 161468673

IUPAC6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride
SMILESCC(C)(C#N)c1c[nH]c2cc(F)ccc12.CC(C)(CN)c1c[nH]c2nc(F)ccc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(F)ccc21.CN1CCNCC1.Cl.Fc1ccc2cc[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.[I-]
InChIInChI=1S/C25H34FN4O3.C18H21FN2O2.C12H11FN2.C11H14FN3.C10H7FN2.C8H6FN.C6H9BrO3.C5H12N2.ClH.HI/c1-16(2)33-23(31)19-14-29(24(32)28-9-11-30(5,6)12-10-28)15-25(3,4)21-18-8-7-17(26)13-20(18)27-22(19)21;1-10(2)23-17(22)13-8-20-9-18(3,4)15-12-6-5-11(19)7-14(12)21-16(13)15;1-12(2,7-14)10-6-15-11-5-8(13)3-4-9(10)11;1-11(2,6-13)8-5-14-10-7(8)3-4-9(12)15-10;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;9-7-2-1-6-3-4-10-8(6)5-7;1-4(2)10-6(9)5(8)3-7;1-7-4-2-6-3-5-7;;/h7-8,13-14,16,27H,9-12,15H2,1-6H3;5-8,10,20-21H,9H2,1-4H3;3-6,15H,1-2H3;3-5H,6,13H2,1-2H3,(H,14,15);1-2,5-6,13H,3H2;1-5,10H;4H,3H2,1-2H3;6H,2-5H2,1H3;2*1H/q+1;;;;;;;;;/p-1
InChIKeyHRPGBFQWQYWDEJ-UHFFFAOYSA-M
MW1965.32 g/mol
LogP14.76
Rot. Bonds11

About 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride

6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride (PubChem CID 161468673) has the molecular formula C95H115BrClF6IN16O8 and a molecular weight of 1965.32 g/mol. Its IUPAC name is 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride.

Molecular Properties

Compound Name6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride
PubChem CID161468673
Molecular FormulaC95H115BrClF6IN16O8
Molecular Weight1965.32 g/mol
Exact Mass1962.69
IUPAC Name6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride
SMILESCC(C)(C#N)c1c[nH]c2cc(F)ccc12.CC(C)(CN)c1c[nH]c2nc(F)ccc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(F)ccc21.CN1CCNCC1.Cl.Fc1ccc2cc[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.[I-]
InChIInChI=1S/C25H34FN4O3.C18H21FN2O2.C12H11FN2.C11H14FN3.C10H7FN2.C8H6FN.C6H9BrO3.C5H12N2.ClH.HI/c1-16(2)33-23(31)19-14-29(24(32)28-9-11-30(5,6)12-10-28)15-25(3,4)21-18-8-7-17(26)13-20(18)27-22(19)21;1-10(2)23-17(22)13-8-20-9-18(3,4)15-12-6-5-11(19)7-14(12)21-16(13)15;1-12(2,7-14)10-6-15-11-5-8(13)3-4-9(10)11;1-11(2,6-13)8-5-14-10-7(8)3-4-9(12)15-10;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;9-7-2-1-6-3-4-10-8(6)5-7;1-4(2)10-6(9)5(8)3-7;1-7-4-2-6-3-5-7;;/h7-8,13-14,16,27H,9-12,15H2,1-6H3;5-8,10,20-21H,9H2,1-4H3;3-6,15H,1-2H3;3-5H,6,13H2,1-2H3,(H,14,15);1-2,5-6,13H,3H2;1-5,10H;4H,3H2,1-2H3;6H,2-5H2,1H3;2*1H/q+1;;;;;;;;;/p-1
InChIKeyHRPGBFQWQYWDEJ-UHFFFAOYSA-M
XLogP14.76
TPSA328.05 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001965.32
LogP ≤ 514.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride?
The IUPAC name of 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride (CID 161468673) is 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride.
What is the SMILES notation for 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride?
The canonical SMILES for 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride is CC(C)(C#N)c1c[nH]c2cc(F)ccc12.CC(C)(CN)c1c[nH]c2nc(F)ccc12.CC(C)OC(=O)C(=O)CBr.CC(C)OC(=O)C1=CN(C(=O)N2CC[N+](C)(C)CC2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.CC(C)OC(=O)C1=CNCC(C)(C)c2c1[nH]c1cc(F)ccc21.CN1CCNCC1.Cl.Fc1ccc2cc[nH]c2c1.N#CCc1c[nH]c2cc(F)ccc12.[I-].
What is the InChIKey of 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride?
The InChIKey is HRPGBFQWQYWDEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H34FN4O3.C18H21FN2O2.C12H11FN2.C11H14FN3.C10H7FN2.C8H6FN.C6H9BrO3.C5H12N2.ClH.HI/c1-16(2)33-23(31)19-14-29(24(32)28-9-11-30(5,6)12-10-28)15-25(3,4)21-18-8-7-17(26)13-20(18)27-22(19)21;1-10(2)23-17(22)13-8-20-9-18(3,4)15-12-6-5-11(19)7-14(12)21-16(13)15;1-12(2,7-14)10-6-15-11-5-8(13)3-4-9(10)11;1-11(2,6-13)8-5-14-10-7(8)3-4-9(12)15-10;11-8-1-2-9-7(3-4-12)6-13-10(9)5-8;9-7-2-1-6-3-4-10-8(6)5-7;1-4(2)10-6(9)5(8)3-7;1-7-4-2-6-3-5-7;;/h7-8,13-14,16,27H,9-12,15H2,1-6H3;5-8,10,20-21H,9H2,1-4H3;3-6,15H,1-2H3;3-5H,6,13H2,1-2H3,(H,14,15);1-2,5-6,13H,3H2;1-5,10H;4H,3H2,1-2H3;6H,2-5H2,1H3;2*1H/q+1;;;;;;;;;/p-1.
What are the key properties of 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride?
6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride has a molecular weight of 1965.32 g/mol, XLogP of 14.76, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1H-indole;2-(6-fluoro-1H-indol-3-yl)acetonitrile;2-(6-fluoro-1H-indol-3-yl)-2-methylpropanenitrile;2-(6-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methylpropan-1-amine;1-methylpiperazine;propan-2-yl 3-bromo-2-oxopropanoate;propan-2-yl 3-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-8-fluoro-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate;propan-2-yl 8-fluoro-1,1-dimethyl-3,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate;iodide;hydrochloride is sourced from PubChem (CID 161468673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).