methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate

C17H13N3O5 — CID 162668769

IUPACmethyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C17H13N3O5/c1-25-17(22)12-4-2-3-5-14(12)19-16(21)15-9-10-8-11(20(23)24)6-7-13(10)18-15/h2-9,18H,1H3,(H,19,21)
InChIKeyXDMCSIVDPOSWON-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate

methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate (PubChem CID 162668769) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
PubChem CID162668769
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Namemethyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C17H13N3O5/c1-25-17(22)12-4-2-3-5-14(12)19-16(21)15-9-10-8-11(20(23)24)6-7-13(10)18-15/h2-9,18H,1H3,(H,19,21)
InChIKeyXDMCSIVDPOSWON-UHFFFAOYSA-N
XLogP3.12
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]benzoate
CID 113207589
methyl 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-[[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2946638
N-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
N-(2-formyl-1H-indol-5-yl)-5-nitro-1H-indole-2-carboxamide
CID 89298247
N-[2-(4-methoxyphenyl)ethyl]-5-nitro-1H-indole-2-carboxamide
CID 127051943
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
methyl 3-[(2-iodo-5-nitrobenzoyl)amino]-2-methylbenzoate
CID 78904302
N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-nitro-1H-indole-2-carboxamide
CID 127051118
methyl 2-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 770812
methyl 5-[(2-hydroxy-4-nitrobenzoyl)amino]-2,4-dimethylbenzoate
CID 167912394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate (CID 162668769) is methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate?
The InChIKey is XDMCSIVDPOSWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c1-25-17(22)12-4-2-3-5-14(12)19-16(21)15-9-10-8-11(20(23)24)6-7-13(10)18-15/h2-9,18H,1H3,(H,19,21).
What are the key properties of methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate?
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate has a molecular weight of 339.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 162668769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).