[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate

C17H14N2O4 — CID 174506906

IUPAC[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2ccn(Cc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H14N2O4/c1-12(20)23-16-7-4-14-8-9-18(17(14)10-16)11-13-2-5-15(6-3-13)19(21)22/h2-10H,11H2,1H3
InChIKeyRVYTXERINPZYLZ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.52
Rot. Bonds4

About [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate

[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate (PubChem CID 174506906) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
PubChem CID174506906
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
SMILESCC(=O)Oc1ccc2ccn(Cc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H14N2O4/c1-12(20)23-16-7-4-14-8-9-18(17(14)10-16)11-13-2-5-15(6-3-13)19(21)22/h2-10H,11H2,1H3
InChIKeyRVYTXERINPZYLZ-UHFFFAOYSA-N
XLogP3.52
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
(1-benzylindol-6-yl) prop-2-enoate
CID 67761564
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
1-[(3-methoxy-5-nitrophenyl)methyl]indole
CID 81159195
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate?
The IUPAC name of [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate (CID 174506906) is [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate.
What is the SMILES notation for [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate?
The canonical SMILES for [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate is CC(=O)Oc1ccc2ccn(Cc3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate?
The InChIKey is RVYTXERINPZYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-12(20)23-16-7-4-14-8-9-18(17(14)10-16)11-13-2-5-15(6-3-13)19(21)22/h2-10H,11H2,1H3.
What are the key properties of [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate?
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate has a molecular weight of 310.31 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)methyl]indol-6-yl] acetate is sourced from PubChem (CID 174506906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).