N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide

C20H19N7O3 — CID 74390171

IUPACN-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
SMILESCC(=NNC1=NCCN1)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C20H19N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-8,11,24H,9-10H2,1H3,(H,23,28)(H2,21,22,26)
InChIKeyJNXXELFPDAKQCG-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.60
Rot. Bonds5

About N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide

N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide (PubChem CID 74390171) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
PubChem CID74390171
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
SMILESCC(=NNC1=NCCN1)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C20H19N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-8,11,24H,9-10H2,1H3,(H,23,28)(H2,21,22,26)
InChIKeyJNXXELFPDAKQCG-UHFFFAOYSA-N
XLogP2.60
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-(4-acetylphenyl)-3-[4-[(Z)-N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91194041
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine;hydroiodide
CID 172886347
[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
CID 177365095
N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
CID 25132438
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
N-[1-[6-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-4,5-dihydro-1H-imidazol-2-amine
CID 171131715
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-nitro-1H-indole-2-carboxamide
CID 55978903
N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
N-[4-[4-(methanesulfonamido)phenyl]-1,3-thiazol-2-yl]-7-nitro-1H-indole-2-carboxamide
CID 55821823
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide (CID 74390171) is N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide is CC(=NNC1=NCCN1)c1ccc(NC(=O)c2cc3cccc([N+](=O)[O-])c3[nH]2)cc1.
What is the InChIKey of N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is JNXXELFPDAKQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-8,11,24H,9-10H2,1H3,(H,23,28)(H2,21,22,26).
What are the key properties of N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide?
N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 74390171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).