ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid

C17H19N3O4 — CID 66912496

IUPACethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESCCN(C(=O)O)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C17H19N3O4/c1-2-19(17(21)22)12-5-3-11(4-6-12)15-10-18-16-8-7-13(20(23)24)9-14(15)16/h3,7-10,12,18H,2,4-6H2,1H3,(H,21,22)
InChIKeyWSPQBWFXGUQMFV-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.01
Rot. Bonds4

About ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid

ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid (PubChem CID 66912496) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid.

Molecular Properties

Compound Nameethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid
PubChem CID66912496
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESCCN(C(=O)O)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C17H19N3O4/c1-2-19(17(21)22)12-5-3-11(4-6-12)15-10-18-16-8-7-13(20(23)24)9-14(15)16/h3,7-10,12,18H,2,4-6H2,1H3,(H,21,22)
InChIKeyWSPQBWFXGUQMFV-UHFFFAOYSA-N
XLogP4.01
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The IUPAC name of ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid (CID 66912496) is ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid.
What is the SMILES notation for ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The canonical SMILES for ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid is CCN(C(=O)O)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid?
The InChIKey is WSPQBWFXGUQMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-2-19(17(21)22)12-5-3-11(4-6-12)15-10-18-16-8-7-13(20(23)24)9-14(15)16/h3,7-10,12,18H,2,4-6H2,1H3,(H,21,22).
What are the key properties of ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid?
ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid has a molecular weight of 329.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-(5-nitro-1H-indol-3-yl)cyclohex-3-en-1-yl]carbamic acid is sourced from PubChem (CID 66912496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).