N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide

C17H15N5O4 — CID 54045856

IUPACN-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccccc3[N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H15N5O4/c1-21(17(18)19)16(23)11-9-10-5-4-8-14(15(10)20-11)26-13-7-3-2-6-12(13)22(24)25/h2-9,20H,1H3,(H3,18,19)
InChIKeyLPNSRZPCGBYIIO-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.83
Rot. Bonds4

About N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide

N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide (PubChem CID 54045856) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide
PubChem CID54045856
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC NameN-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccccc3[N+](=O)[O-])c2[nH]1
InChIInChI=1S/C17H15N5O4/c1-21(17(18)19)16(23)11-9-10-5-4-8-14(15(10)20-11)26-13-7-3-2-6-12(13)22(24)25/h2-9,20H,1H3,(H3,18,19)
InChIKeyLPNSRZPCGBYIIO-UHFFFAOYSA-N
XLogP2.83
TPSA138.34 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 ≤ 52.83
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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Related Compounds

7-[5-(aminomethyl)thiophen-2-yl]oxy-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
CID 70215965
N-carbamimidoyl-7-(2-hydroxyethoxy)-N-methyl-1H-indole-2-carboxamide
CID 54170991
N-carbamimidoyl-7-[5-[(dimethylamino)methyl]thiophen-2-yl]oxy-N-methyl-1H-indole-2-carboxamide
CID 70215592
7-[[5-(aminomethyl)-3-pyridinyl]oxy]-N-carbamimidoyl-N-methyl-1H-indole-2-carboxamide
CID 70215700
N-carbamimidoyl-N-methyl-7-(3-phenylpropoxy)-1H-indole-2-carboxamide;hydrochloride
CID 70213699
N-carbamimidoyl-N-methyl-7-phenyl-1H-indole-2-carboxamide;hydrochloride
CID 70218074
N-carbamimidoyl-7-[[3-[(dimethylamino)methyl]phenyl]methoxy]-N-methyl-1H-indole-2-carboxamide
CID 54405043
N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467
N-carbamimidoyl-6-methoxy-N-methyl-1H-indole-2-carboxamide
CID 54458270
7-[4-(aminomethyl)phenoxy]-N-carbamimidoyl-4-chloro-N-methyl-1H-indole-2-carboxamide;dihydrochloride
CID 70213647
N-carbamimidoyl-N,4-dimethyl-1H-indole-2-carboxamide
CID 54567133
7-(5-aminothiophen-2-yl)oxy-N-carbamimidoyl-N-methyl-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 54483888

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide (CID 54045856) is N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cc2cccc(Oc3ccccc3[N+](=O)[O-])c2[nH]1.
What is the InChIKey of N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide?
The InChIKey is LPNSRZPCGBYIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-21(17(18)19)16(23)11-9-10-5-4-8-14(15(10)20-11)26-13-7-3-2-6-12(13)22(24)25/h2-9,20H,1H3,(H3,18,19).
What are the key properties of N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide?
N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-7-(2-nitrophenoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 54045856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).