2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid

C20H15F3N5O5+ — CID 163331271

IUPAC2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N5O3.C2HF3O2/c19-17-13(18(20)24)9-15-16(12-3-1-2-4-14(12)21-15)22(17)10-5-7-11(8-6-10)23(25)26;3-2(4,5)1(6)7/h1-9H,(H4,19,20,21,24);(H,6,7)/p+1
InChIKeyNYKRSONWNJTRKP-UHFFFAOYSA-O
MW462.36 g/mol
LogP2.82
Rot. Bonds3

About 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid

2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 163331271) has the molecular formula C20H15F3N5O5+ and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID163331271
Molecular FormulaC20H15F3N5O5+
Molecular Weight462.36 g/mol
Exact Mass462.10
IUPAC Name2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.O=C(O)C(F)(F)F
InChIInChI=1S/C18H13N5O3.C2HF3O2/c19-17-13(18(20)24)9-15-16(12-3-1-2-4-14(12)21-15)22(17)10-5-7-11(8-6-10)23(25)26;3-2(4,5)1(6)7/h1-9H,(H4,19,20,21,24);(H,6,7)/p+1
InChIKeyNYKRSONWNJTRKP-UHFFFAOYSA-O
XLogP2.82
TPSA169.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid (CID 163331271) is 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)c1cc2[nH]c3ccccc3c2[n+](-c2ccc([N+](=O)[O-])cc2)c1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYKRSONWNJTRKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N5O3.C2HF3O2/c19-17-13(18(20)24)9-15-16(12-3-1-2-4-14(12)21-15)22(17)10-5-7-11(8-6-10)23(25)26;3-2(4,5)1(6)7/h1-9H,(H4,19,20,21,24);(H,6,7)/p+1.
What are the key properties of 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid?
2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-nitrophenyl)-5H-pyrido[3,2-b]indol-1-ium-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163331271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).