[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone

C17H19N3O5 — CID 102555785

IUPAC[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCCCC1C1OCCO1
InChIInChI=1S/C17H19N3O5/c21-16(19-7-2-1-5-14(19)17-24-8-9-25-17)12-10-11-4-3-6-13(20(22)23)15(11)18-12/h3-4,6,10,14,17-18H,1-2,5,7-9H2
InChIKeyGOQZVNIFONOFMS-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.44
Rot. Bonds3

About [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone

[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone (PubChem CID 102555785) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
PubChem CID102555785
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
SMILESO=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCCCC1C1OCCO1
InChIInChI=1S/C17H19N3O5/c21-16(19-7-2-1-5-14(19)17-24-8-9-25-17)12-10-11-4-3-6-13(20(22)23)15(11)18-12/h3-4,6,10,14,17-18H,1-2,5,7-9H2
InChIKeyGOQZVNIFONOFMS-UHFFFAOYSA-N
XLogP2.44
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.44
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

(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-7-nitro-1H-indole-2-carboxamide
CID 71938416
(5-chloro-1H-indol-2-yl)-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 95270014
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
CID 51085910
(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
7-nitro-N-[(3R)-piperidin-3-yl]-1H-indole-2-carboxamide
CID 44556283
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
[4-[4-(2-aminoethyl)anilino]piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone
CID 18425652
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
CID 52847334
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The IUPAC name of [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone (CID 102555785) is [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone.
What is the SMILES notation for [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The canonical SMILES for [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone is O=C(c1cc2cccc([N+](=O)[O-])c2[nH]1)N1CCCCC1C1OCCO1.
What is the InChIKey of [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
The InChIKey is GOQZVNIFONOFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-16(19-7-2-1-5-14(19)17-24-8-9-25-17)12-10-11-4-3-6-13(20(22)23)15(11)18-12/h3-4,6,10,14,17-18H,1-2,5,7-9H2.
What are the key properties of [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone?
[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone has a molecular weight of 345.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxolan-2-yl)piperidin-1-yl]-(7-nitro-1H-indol-2-yl)methanone is sourced from PubChem (CID 102555785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).