(4-nitrophenyl) 1H-indole-2-carboxylate

C15H10N2O4 — CID 19897924

IUPAC(4-nitrophenyl) 1H-indole-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C15H10N2O4/c18-15(14-9-10-3-1-2-4-13(10)16-14)21-12-7-5-11(6-8-12)17(19)20/h1-9,16H
InChIKeyQQLGUZRZWRWNNP-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.30
Rot. Bonds3

About (4-nitrophenyl) 1H-indole-2-carboxylate

(4-nitrophenyl) 1H-indole-2-carboxylate (PubChem CID 19897924) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is (4-nitrophenyl) 1H-indole-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1H-indole-2-carboxylate
PubChem CID19897924
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name(4-nitrophenyl) 1H-indole-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C15H10N2O4/c18-15(14-9-10-3-1-2-4-13(10)16-14)21-12-7-5-11(6-8-12)17(19)20/h1-9,16H
InChIKeyQQLGUZRZWRWNNP-UHFFFAOYSA-N
XLogP3.30
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) 1H-indole-2-carboxylate
CID 150748218
chloro 1H-indole-2-carboxylate
CID 68813525
2-nitroethyl 1H-indole-2-carboxylate
CID 142793675
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
2-[2-(4-nitrophenoxy)propan-2-yl]-1H-indole
CID 126491644
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466227
1H-benzimidazol-2-ylmethyl (4-nitrophenyl) carbonate
CID 130467582
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 2-bromobenzoate
CID 532492
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1H-indole-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 1H-indole-2-carboxylate (CID 19897924) is (4-nitrophenyl) 1H-indole-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1H-indole-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1H-indole-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of (4-nitrophenyl) 1H-indole-2-carboxylate?
The InChIKey is QQLGUZRZWRWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-15(14-9-10-3-1-2-4-13(10)16-14)21-12-7-5-11(6-8-12)17(19)20/h1-9,16H.
What are the key properties of (4-nitrophenyl) 1H-indole-2-carboxylate?
(4-nitrophenyl) 1H-indole-2-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1H-indole-2-carboxylate is sourced from PubChem (CID 19897924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).