(5-nitro-2-phenylindol-1-yl) pentanoate

C19H18N2O4 — CID 174628968

IUPAC(5-nitro-2-phenylindol-1-yl) pentanoate
SMILESCCCCC(=O)On1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H18N2O4/c1-2-3-9-19(22)25-20-17-11-10-16(21(23)24)12-15(17)13-18(20)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3
InChIKeyODICQCLHBXBXTH-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.36
Rot. Bonds6

About (5-nitro-2-phenylindol-1-yl) pentanoate

(5-nitro-2-phenylindol-1-yl) pentanoate (PubChem CID 174628968) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (5-nitro-2-phenylindol-1-yl) pentanoate.

Molecular Properties

Compound Name(5-nitro-2-phenylindol-1-yl) pentanoate
PubChem CID174628968
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(5-nitro-2-phenylindol-1-yl) pentanoate
SMILESCCCCC(=O)On1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H18N2O4/c1-2-3-9-19(22)25-20-17-11-10-16(21(23)24)12-15(17)13-18(20)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3
InChIKeyODICQCLHBXBXTH-UHFFFAOYSA-N
XLogP4.36
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.36
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'}

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Related Compounds

2-(5-nitro-2-phenylindol-1-yl)butanoic acid
CID 67285037
ethyl 4-bromo-8-(5-nitro-2-phenylindol-1-yl)-6-oxooctanoate
CID 67285304
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
(2-carboxyoxy-5-nitroindol-1-yl) ethyl carbonate
CID 57209643
(2,4-dinitrophenyl) pentanoate
CID 71404931
2-butyl-1-methyl-5-nitro-3-phenylindole
CID 158637734
2-methyl-5-nitroindole-1-carboxylic acid
CID 22603625
butyl 5-nitroindole-1-carboxylate
CID 174572315
(4-nitrophenyl) hexacosanoate
CID 10907416
5-nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
(2-oxoquinolin-1-yl) undecanoate
CID 57076345
[2-(3-nitrophenoxy)acetyl] pentanoate
CID 174594724

Frequently Asked Questions

What is the IUPAC name of (5-nitro-2-phenylindol-1-yl) pentanoate?
The IUPAC name of (5-nitro-2-phenylindol-1-yl) pentanoate (CID 174628968) is (5-nitro-2-phenylindol-1-yl) pentanoate.
What is the SMILES notation for (5-nitro-2-phenylindol-1-yl) pentanoate?
The canonical SMILES for (5-nitro-2-phenylindol-1-yl) pentanoate is CCCCC(=O)On1c(-c2ccccc2)cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (5-nitro-2-phenylindol-1-yl) pentanoate?
The InChIKey is ODICQCLHBXBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-3-9-19(22)25-20-17-11-10-16(21(23)24)12-15(17)13-18(20)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3.
What are the key properties of (5-nitro-2-phenylindol-1-yl) pentanoate?
(5-nitro-2-phenylindol-1-yl) pentanoate has a molecular weight of 338.36 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-2-phenylindol-1-yl) pentanoate is sourced from PubChem (CID 174628968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).