1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole

C79H85ClN20O6S3 — CID 159416987

IUPAC1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole
SMILESN/C(=N\c1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1.Nc1ccc2ccn(CCCCn3ccnc3)c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.O=[N+]([O-])c1ccc2ccn(CCCCCl)c2c1.O=[N+]([O-])c1ccc2ccn(CCCCn3ccnc3)c2c1.[H]/N=C(\SC)c1cccs1.c1c[nH]cn1
InChIInChI=1S/C20H21N5S.C15H16N4O2.C15H18N4.C12H13ClN2O2.C8H6N2O2.C6H7NS2.C3H4N2/c21-20(19-4-3-13-26-19)23-17-6-5-16-7-11-25(18(16)14-17)10-2-1-9-24-12-8-22-15-24;20-19(21)14-4-3-13-5-9-18(15(13)11-14)8-2-1-7-17-10-6-16-12-17;16-14-4-3-13-5-9-19(15(13)11-14)8-2-1-7-18-10-6-17-12-18;13-6-1-2-7-14-8-5-10-3-4-11(15(16)17)9-12(10)14;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-8-6(7)5-3-2-4-9-5;1-2-5-3-4-1/h3-8,11-15H,1-2,9-10H2,(H2,21,23);3-6,9-12H,1-2,7-8H2;3-6,9-12H,1-2,7-8,16H2;3-5,8-9H,1-2,6-7H2;1-5,9H;2-4,7H,1H3;1-3H,(H,4,5)/b;;;;;7-6-;
InChIKeyLPGZKIPZHNKQNZ-PWNLAPLXSA-N
MW1542.34 g/mol
LogP19.03
Rot. Bonds25

About 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole

1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole (PubChem CID 159416987) has the molecular formula C79H85ClN20O6S3 and a molecular weight of 1542.34 g/mol. Its IUPAC name is 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole.

Molecular Properties

Compound Name1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole
PubChem CID159416987
Molecular FormulaC79H85ClN20O6S3
Molecular Weight1542.34 g/mol
Exact Mass1540.58
IUPAC Name1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole
SMILESN/C(=N\c1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1.Nc1ccc2ccn(CCCCn3ccnc3)c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.O=[N+]([O-])c1ccc2ccn(CCCCCl)c2c1.O=[N+]([O-])c1ccc2ccn(CCCCn3ccnc3)c2c1.[H]/N=C(\SC)c1cccs1.c1c[nH]cn1
InChIInChI=1S/C20H21N5S.C15H16N4O2.C15H18N4.C12H13ClN2O2.C8H6N2O2.C6H7NS2.C3H4N2/c21-20(19-4-3-13-26-19)23-17-6-5-16-7-11-25(18(16)14-17)10-2-1-9-24-12-8-22-15-24;20-19(21)14-4-3-13-5-9-18(15(13)11-14)8-2-1-7-17-10-6-16-12-17;16-14-4-3-13-5-9-19(15(13)11-14)8-2-1-7-18-10-6-17-12-18;13-6-1-2-7-14-8-5-10-3-4-11(15(16)17)9-12(10)14;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-8-6(7)5-3-2-4-9-5;1-2-5-3-4-1/h3-8,11-15H,1-2,9-10H2,(H2,21,23);3-6,9-12H,1-2,7-8H2;3-6,9-12H,1-2,7-8,16H2;3-5,8-9H,1-2,6-7H2;1-5,9H;2-4,7H,1H3;1-3H,(H,4,5)/b;;;;;7-6-;
InChIKeyLPGZKIPZHNKQNZ-PWNLAPLXSA-N
XLogP19.03
TPSA335.32 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.34
LogP ≤ 519.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole?
The IUPAC name of 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole (CID 159416987) is 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole.
What is the SMILES notation for 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole?
The canonical SMILES for 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole is N/C(=N\c1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1.Nc1ccc2ccn(CCCCn3ccnc3)c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.O=[N+]([O-])c1ccc2ccn(CCCCCl)c2c1.O=[N+]([O-])c1ccc2ccn(CCCCn3ccnc3)c2c1.[H]/N=C(\SC)c1cccs1.c1c[nH]cn1.
What is the InChIKey of 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole?
The InChIKey is LPGZKIPZHNKQNZ-PWNLAPLXSA-N. The full InChI is InChI=1S/C20H21N5S.C15H16N4O2.C15H18N4.C12H13ClN2O2.C8H6N2O2.C6H7NS2.C3H4N2/c21-20(19-4-3-13-26-19)23-17-6-5-16-7-11-25(18(16)14-17)10-2-1-9-24-12-8-22-15-24;20-19(21)14-4-3-13-5-9-18(15(13)11-14)8-2-1-7-17-10-6-16-12-17;16-14-4-3-13-5-9-19(15(13)11-14)8-2-1-7-18-10-6-17-12-18;13-6-1-2-7-14-8-5-10-3-4-11(15(16)17)9-12(10)14;11-10(12)7-2-1-6-3-4-9-8(6)5-7;1-8-6(7)5-3-2-4-9-5;1-2-5-3-4-1/h3-8,11-15H,1-2,9-10H2,(H2,21,23);3-6,9-12H,1-2,7-8H2;3-6,9-12H,1-2,7-8,16H2;3-5,8-9H,1-2,6-7H2;1-5,9H;2-4,7H,1H3;1-3H,(H,4,5)/b;;;;;7-6-;.
What are the key properties of 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole?
1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole has a molecular weight of 1542.34 g/mol, XLogP of 19.03, 25 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutyl)-6-nitroindole;1H-imidazole;1-(4-imidazol-1-ylbutyl)indol-6-amine;N'-[1-(4-imidazol-1-ylbutyl)indol-6-yl]thiophene-2-carboximidamide;1-(4-imidazol-1-ylbutyl)-6-nitroindole;methyl thiophene-2-carboximidothioate;6-nitro-1H-indole is sourced from PubChem (CID 159416987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).