N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride

C18H15ClN6O3 — CID 90675958

IUPACN-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride
SMILESNc1[nH]c(-c2cccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)c2)c[nH+]1.[Cl-]
InChIInChI=1S/C18H14N6O3.ClH/c19-18-20-9-16(23-18)10-2-1-3-12(6-10)21-17(25)15-8-11-7-13(24(26)27)4-5-14(11)22-15;/h1-9,22H,(H,21,25)(H3,19,20,23);1H
InChIKeySQEHZPVUQHJQIO-UHFFFAOYSA-N
MW398.81 g/mol
LogP-0.28
Rot. Bonds4

About N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride

N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride (PubChem CID 90675958) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride
PubChem CID90675958
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC NameN-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride
SMILESNc1[nH]c(-c2cccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)c2)c[nH+]1.[Cl-]
InChIInChI=1S/C18H14N6O3.ClH/c19-18-20-9-16(23-18)10-2-1-3-12(6-10)21-17(25)15-8-11-7-13(24(26)27)4-5-14(11)22-15;/h1-9,22H,(H,21,25)(H3,19,20,23);1H
InChIKeySQEHZPVUQHJQIO-UHFFFAOYSA-N
XLogP-0.28
TPSA143.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-formyl-1H-indol-5-yl)-5-nitro-1H-indole-2-carboxamide
CID 89298247
N-(4-morpholin-4-ylphenyl)-5-nitro-1H-indole-2-carboxamide
CID 127051385
4-[[5-[3-[[3-[2-[(4-sulfophenyl)carbamoyl]-1H-indol-5-yl]phenyl]carbamoylamino]phenyl]-1H-indole-2-carbonyl]amino]benzenesulfonic acid
CID 5312132
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 162668769
bis[3-(5-nitro-1H-indol-2-yl)phenyl]methanone
CID 139625310
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
CID 127051118
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
4-N-[3-(3-nitrophenyl)-1H-indazol-5-yl]benzene-1,4-dicarboxamide
CID 170562674
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride?
The IUPAC name of N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride (CID 90675958) is N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride is Nc1[nH]c(-c2cccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)c2)c[nH+]1.[Cl-].
What is the InChIKey of N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride?
The InChIKey is SQEHZPVUQHJQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3.ClH/c19-18-20-9-16(23-18)10-2-1-3-12(6-10)21-17(25)15-8-11-7-13(24(26)27)4-5-14(11)22-15;/h1-9,22H,(H,21,25)(H3,19,20,23);1H.
What are the key properties of N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride?
N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride has a molecular weight of 398.81 g/mol, XLogP of -0.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1H-imidazol-3-ium-5-yl)phenyl]-5-nitro-1H-indole-2-carboxamide chloride is sourced from PubChem (CID 90675958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).