(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate

C17H14N2O4 — CID 4813393

IUPAC(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O4/c20-17(23-14-5-3-4-13(10-14)19(21)22)9-8-12-11-18-16-7-2-1-6-15(12)16/h1-7,10-11,18H,8-9H2
InChIKeyOKYFPQOGOKVWBY-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.61
Rot. Bonds5

About (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate

(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate (PubChem CID 4813393) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
PubChem CID4813393
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O4/c20-17(23-14-5-3-4-13(10-14)19(21)22)9-8-12-11-18-16-7-2-1-6-15(12)16/h1-7,10-11,18H,8-9H2
InChIKeyOKYFPQOGOKVWBY-UHFFFAOYSA-N
XLogP3.61
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.61
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

[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 1497608
(4-tert-butyl-2,6-dinitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 102068531
bis(3-nitrophenyl) hexanedioate
CID 139641795
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 4844045
4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 26868103
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
(3-nitrophenyl) undec-10-enoate
CID 86208856
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
CID 135087037

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The IUPAC name of (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate (CID 4813393) is (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
The InChIKey is OKYFPQOGOKVWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-17(23-14-5-3-4-13(10-14)19(21)22)9-8-12-11-18-16-7-2-1-6-15(12)16/h1-7,10-11,18H,8-9H2.
What are the key properties of (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate?
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate has a molecular weight of 310.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4813393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).