1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole

C48H67N17O7 — CID 158949012

IUPAC1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole
SMILESCN1CCCC1CCn1ccc2cc(/N=C(\N)N[N+](=O)[O-])ccc21.CN1CCCC1CCn1ccc2cc(N)ccc21.CN1CCCC1CCn1ccc2cc([N+](=O)[O-])ccc21.[H]/N=C(/N[N+](=O)[O-])N(C)N=O
InChIInChI=1S/C16H22N6O2.C15H19N3O2.C15H21N3.C2H5N5O3/c1-20-8-2-3-14(20)7-10-21-9-6-12-11-13(4-5-15(12)21)18-16(17)19-22(23)24;1-16-8-2-3-13(16)7-10-17-9-6-12-11-14(18(19)20)4-5-15(12)17;1-17-8-2-3-14(17)7-10-18-9-6-12-11-13(16)4-5-15(12)18;1-6(5-8)2(3)4-7(9)10/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H3,17,18,19);4-6,9,11,13H,2-3,7-8,10H2,1H3;4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H3,(H2,3,4)
InChIKeyJLENOUALXPIAGA-UHFFFAOYSA-N
MW994.18 g/mol
LogP6.91
Rot. Bonds14

About 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole

1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole (PubChem CID 158949012) has the molecular formula C48H67N17O7 and a molecular weight of 994.18 g/mol. Its IUPAC name is 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole.

Molecular Properties

Compound Name1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole
PubChem CID158949012
Molecular FormulaC48H67N17O7
Molecular Weight994.18 g/mol
Exact Mass993.54
IUPAC Name1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole
SMILESCN1CCCC1CCn1ccc2cc(/N=C(\N)N[N+](=O)[O-])ccc21.CN1CCCC1CCn1ccc2cc(N)ccc21.CN1CCCC1CCn1ccc2cc([N+](=O)[O-])ccc21.[H]/N=C(/N[N+](=O)[O-])N(C)N=O
InChIInChI=1S/C16H22N6O2.C15H19N3O2.C15H21N3.C2H5N5O3/c1-20-8-2-3-14(20)7-10-21-9-6-12-11-13(4-5-15(12)21)18-16(17)19-22(23)24;1-16-8-2-3-13(16)7-10-17-9-6-12-11-14(18(19)20)4-5-15(12)17;1-17-8-2-3-14(17)7-10-18-9-6-12-11-13(16)4-5-15(12)18;1-6(5-8)2(3)4-7(9)10/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H3,17,18,19);4-6,9,11,13H,2-3,7-8,10H2,1H3;4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H3,(H2,3,4)
InChIKeyJLENOUALXPIAGA-UHFFFAOYSA-N
XLogP6.91
TPSA298.91 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.18
LogP ≤ 56.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole?
The IUPAC name of 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole (CID 158949012) is 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole.
What is the SMILES notation for 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole?
The canonical SMILES for 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole is CN1CCCC1CCn1ccc2cc(/N=C(\N)N[N+](=O)[O-])ccc21.CN1CCCC1CCn1ccc2cc(N)ccc21.CN1CCCC1CCn1ccc2cc([N+](=O)[O-])ccc21.[H]/N=C(/N[N+](=O)[O-])N(C)N=O.
What is the InChIKey of 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole?
The InChIKey is JLENOUALXPIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C15H19N3O2.C15H21N3.C2H5N5O3/c1-20-8-2-3-14(20)7-10-21-9-6-12-11-13(4-5-15(12)21)18-16(17)19-22(23)24;1-16-8-2-3-13(16)7-10-17-9-6-12-11-14(18(19)20)4-5-15(12)17;1-17-8-2-3-14(17)7-10-18-9-6-12-11-13(16)4-5-15(12)18;1-6(5-8)2(3)4-7(9)10/h4-6,9,11,14H,2-3,7-8,10H2,1H3,(H3,17,18,19);4-6,9,11,13H,2-3,7-8,10H2,1H3;4-6,9,11,14H,2-3,7-8,10,16H2,1H3;1H3,(H2,3,4).
What are the key properties of 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole?
1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole has a molecular weight of 994.18 g/mol, XLogP of 6.91, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-nitro-1-nitrosoguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-amine;2-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]-1-nitroguanidine;1-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-nitroindole is sourced from PubChem (CID 158949012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).