2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride

C20H28ClN3O4 — CID 119334475

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N3O4.ClH/c24-20(19-13-14-3-1-2-4-18(14)21-19)22-11-9-17(10-12-22)27-16-7-5-15(6-8-16)23(25)26;/h5-8,14,17-19,21H,1-4,9-13H2;1H
InChIKeyJXZSHNMGFCCTHM-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.31
Rot. Bonds4

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119334475) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
PubChem CID119334475
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H27N3O4.ClH/c24-20(19-13-14-3-1-2-4-18(14)21-19)22-11-9-17(10-12-22)27-16-7-5-15(6-8-16)23(25)26;/h5-8,14,17-19,21H,1-4,9-13H2;1H
InChIKeyJXZSHNMGFCCTHM-UHFFFAOYSA-N
XLogP3.31
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.31
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'}

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290317
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119312935
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119802674
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119296565
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890627
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 120635904
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
CID 119281947
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82015371
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride (CID 119334475) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride is Cl.O=C(C1CC2CCCCC2N1)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is JXZSHNMGFCCTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.ClH/c24-20(19-13-14-3-1-2-4-18(14)21-19)22-11-9-17(10-12-22)27-16-7-5-15(6-8-16)23(25)26;/h5-8,14,17-19,21H,1-4,9-13H2;1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119334475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).