N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide

C11H11N5O3 — CID 70216647

IUPACN-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C11H11N5O3/c1-13-11(12)15-10(17)8-5-6-7(14-8)3-2-4-9(6)16(18)19/h2-5,14H,1H3,(H3,12,13,15,17)
InChIKeyVFQOHEDSRJTLKP-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.75
Rot. Bonds2

About N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide (PubChem CID 70216647) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide
PubChem CID70216647
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C11H11N5O3/c1-13-11(12)15-10(17)8-5-6-7(14-8)3-2-4-9(6)16(18)19/h2-5,14H,1H3,(H3,12,13,15,17)
InChIKeyVFQOHEDSRJTLKP-UHFFFAOYSA-N
XLogP0.75
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 67645266
N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide
CID 70218200
N-(N'-methylcarbamimidoyl)-7-(4-nitrophenoxy)-1H-indole-2-carboxamide
CID 70218204
5-methyl-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide;hydrochloride
CID 70214938
7-acetamido-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70216865
2-tert-butyl-4-nitro-1H-indole
CID 15852040
2-ethyl-4-nitro-1H-indole
CID 13047994
4-hydroxy-N-methyl-1H-indole-2-carboxamide
CID 130007884
6-(4-aminophenoxy)-4-chloro-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70217817
4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
CID 70214924
4-nitro-2-phenyl-1H-indole
CID 14960157
7-(2-aminophenoxy)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213619

Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide (CID 70216647) is N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide?
The InChIKey is VFQOHEDSRJTLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-13-11(12)15-10(17)8-5-6-7(14-8)3-2-4-9(6)16(18)19/h2-5,14H,1H3,(H3,12,13,15,17).
What are the key properties of N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 70216647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).