4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole

C99H105F3N20O19 — CID 161094513

IUPAC4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole
SMILESCOc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.COc1cc(N2CCNCC2)c2cc[nH]c2c1.COc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1ccc(F)cc1[N+](=O)[O-].[C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31N5O.C20H23N3O.C13H17N3O.C9H10N2O.C8H8N2O5.2C7H5FN2O4.C7H6FNO2/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27;1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-17-10-8-12-11(2-3-15-12)13(9-10)16-6-4-14-5-7-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;1-5-7(9(11)12)3-6(15-2)4-8(5)10(13)14;2*1-4-6(9(11)12)2-5(8)3-7(4)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3;2-8,13-14,21H,9-12,15H2,1H3;2-3,8-9,14-15H,4-7H2,1H3;2-5,11H,10H2,1H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3
InChIKeyUHPPTALJJBVLCW-UHFFFAOYSA-N
MW1936.04 g/mol
LogP20.66
Rot. Bonds19

About 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole

4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole (PubChem CID 161094513) has the molecular formula C99H105F3N20O19 and a molecular weight of 1936.04 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole
PubChem CID161094513
Molecular FormulaC99H105F3N20O19
Molecular Weight1936.04 g/mol
Exact Mass1934.78
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole
SMILESCOc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.COc1cc(N2CCNCC2)c2cc[nH]c2c1.COc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1ccc(F)cc1[N+](=O)[O-].[C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1
InChIInChI=1S/C28H31N5O.C20H23N3O.C13H17N3O.C9H10N2O.C8H8N2O5.2C7H5FN2O4.C7H6FNO2/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27;1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-17-10-8-12-11(2-3-15-12)13(9-10)16-6-4-14-5-7-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;1-5-7(9(11)12)3-6(15-2)4-8(5)10(13)14;2*1-4-6(9(11)12)2-5(8)3-7(4)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3;2-8,13-14,21H,9-12,15H2,1H3;2-3,8-9,14-15H,4-7H2,1H3;2-5,11H,10H2,1H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3
InChIKeyUHPPTALJJBVLCW-UHFFFAOYSA-N
XLogP20.66
TPSA485.69 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.04
LogP ≤ 520.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole
CID 20701136
4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-1,2-dimethyl-3-nitrobenzene);6-methoxy-1H-indol-4-amine
CID 91024968
N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(2-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
CID 158168766
3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 159070437
4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;4-fluoro-1,2-dimethylbenzene;tris(5-fluoro-1,2-dimethyl-3-nitrobenzene);4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;6-methoxy-4-piperazin-1-yl-1H-indole
CID 160005889
3-methyl-7-(2-nitroethoxy)-5H-pyrido[3,2-b]indole;7-(2-nitroethyl)-5H-pyrido[4,3-b]indole;7-(3-nitropropyl)-5H-pyrido[4,3-b]indole
CID 162158918
7-methoxy-1-[3-(7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-2-(4-nitro-1H-indol-3-yl)propyl]-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 170609757

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole (CID 161094513) is 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole is COc1cc(N)c2cc[nH]c2c1.COc1cc(N2CCN(Cc3ccccc3)CC2)c2cc[nH]c2c1.COc1cc(N2CCNCC2)c2cc[nH]c2c1.COc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1.Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].Cc1ccc(F)cc1[N+](=O)[O-].[C-]#[N+]c1ccc2[nH]cc(C3CCC(N4CCN(c5cc(OC)cc6[nH]ccc56)CC4)CC3)c2c1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole?
The InChIKey is UHPPTALJJBVLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O.C20H23N3O.C13H17N3O.C9H10N2O.C8H8N2O5.2C7H5FN2O4.C7H6FNO2/c1-29-20-5-8-26-24(15-20)25(18-31-26)19-3-6-21(7-4-19)32-11-13-33(14-12-32)28-17-22(34-2)16-27-23(28)9-10-30-27;1-24-17-13-19-18(7-8-21-19)20(14-17)23-11-9-22(10-12-23)15-16-5-3-2-4-6-16;1-17-10-8-12-11(2-3-15-12)13(9-10)16-6-4-14-5-7-16;1-12-6-4-8(10)7-2-3-11-9(7)5-6;1-5-7(9(11)12)3-6(15-2)4-8(5)10(13)14;2*1-4-6(9(11)12)2-5(8)3-7(4)10(13)14;1-5-2-3-6(8)4-7(5)9(10)11/h5,8-10,15-19,21,30-31H,3-4,6-7,11-14H2,2H3;2-8,13-14,21H,9-12,15H2,1H3;2-3,8-9,14-15H,4-7H2,1H3;2-5,11H,10H2,1H3;3-4H,1-2H3;2*2-3H,1H3;2-4H,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole?
4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole has a molecular weight of 1936.04 g/mol, XLogP of 20.66, 19 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-methoxy-1H-indole;bis(5-fluoro-2-methyl-1,3-dinitrobenzene);4-fluoro-1-methyl-2-nitrobenzene;4-[4-[4-(5-isocyano-1H-indol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1H-indole;6-methoxy-1H-indol-4-amine;5-methoxy-2-methyl-1,3-dinitrobenzene;6-methoxy-4-piperazin-1-yl-1H-indole is sourced from PubChem (CID 161094513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).