1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone

C16H17N3O5 — CID 51085910

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17N3O5/c20-15(18-6-4-16(5-7-18)23-8-9-24-16)12-10-11-2-1-3-13(19(21)22)14(11)17-12/h1-3,10,17H,4-9H2
InChIKeyWYKOVNVFFPOEOH-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.06
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone (PubChem CID 51085910) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
PubChem CID51085910
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C16H17N3O5/c20-15(18-6-4-16(5-7-18)23-8-9-24-16)12-10-11-2-1-3-13(19(21)22)14(11)17-12/h1-3,10,17H,4-9H2
InChIKeyWYKOVNVFFPOEOH-UHFFFAOYSA-N
XLogP2.06
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
CID 102555785
[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
CID 18425652
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542786
[6-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 20929909
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633
(7-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 110849285
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051667
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
N-methoxy-N-methyl-7-nitro-1H-indole-2-carboxamide
CID 47266467

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone (CID 51085910) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone is O=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone?
The InChIKey is WYKOVNVFFPOEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-15(18-6-4-16(5-7-18)23-8-9-24-16)12-10-11-2-1-3-13(19(21)22)14(11)17-12/h1-3,10,17H,4-9H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone has a molecular weight of 331.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone is sourced from PubChem (CID 51085910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).