N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide

C17H15N5O4 — CID 70218200

IUPACN-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2ccc(Oc3ccccc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H15N5O4/c1-19-17(18)21-16(23)13-8-10-6-7-11(9-12(10)20-13)26-15-5-3-2-4-14(15)22(24)25/h2-9,20H,1H3,(H3,18,19,21,23)
InChIKeyQIMAXEVKPCOVRL-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.54
Rot. Bonds4

About N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide

N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide (PubChem CID 70218200) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide
PubChem CID70218200
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide
SMILESC/N=C(\N)NC(=O)c1cc2ccc(Oc3ccccc3[N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H15N5O4/c1-19-17(18)21-16(23)13-8-10-6-7-11(9-12(10)20-13)26-15-5-3-2-4-14(15)22(24)25/h2-9,20H,1H3,(H3,18,19,21,23)
InChIKeyQIMAXEVKPCOVRL-UHFFFAOYSA-N
XLogP2.54
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide (CID 70218200) is N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide is C/N=C(\N)NC(=O)c1cc2ccc(Oc3ccccc3[N+](=O)[O-])cc2[nH]1.
What is the InChIKey of N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The InChIKey is QIMAXEVKPCOVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-19-17(18)21-16(23)13-8-10-6-7-11(9-12(10)20-13)26-15-5-3-2-4-14(15)22(24)25/h2-9,20H,1H3,(H3,18,19,21,23).
What are the key properties of N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide?
N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-methylcarbamimidoyl)-6-(2-nitrophenoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 70218200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).