1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride

C22H26ClN3O4 — CID 70491898

IUPAC1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25N3O4.ClH/c26-17(15-29-22-8-4-3-7-21(22)25(27)28)14-24-11-9-16(10-12-24)19-13-23-20-6-2-1-5-18(19)20;/h1-8,13,16-17,23,26H,9-12,14-15H2;1H
InChIKeySDWFNTVGBZCBNS-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.12
Rot. Bonds7

About 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride

1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride (PubChem CID 70491898) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
PubChem CID70491898
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H25N3O4.ClH/c26-17(15-29-22-8-4-3-7-21(22)25(27)28)14-24-11-9-16(10-12-24)19-13-23-20-6-2-1-5-18(19)20;/h1-8,13,16-17,23,26H,9-12,14-15H2;1H
InChIKeySDWFNTVGBZCBNS-UHFFFAOYSA-N
XLogP4.12
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.12
H-Bond Donors ≤ 52
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

methyl 2-[2-hydroxy-3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]benzoate
CID 56634055
1-[4-[2-hydroxy-3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]phenyl]ethanone
CID 17437228
(2S)-1-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 70217212
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 21268311
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 84558827
1-anilino-3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-2-ol
CID 23392120
(2R)-1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 125145329
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
ethyl 4-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]piperazine-1-carboxylate
CID 7058825
1-naphthalen-1-yloxy-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 46798078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride (CID 70491898) is 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride is Cl.O=[N+]([O-])c1ccccc1OCC(O)CN1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
The InChIKey is SDWFNTVGBZCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4.ClH/c26-17(15-29-22-8-4-3-7-21(22)25(27)28)14-24-11-9-16(10-12-24)19-13-23-20-6-2-1-5-18(19)20;/h1-8,13,16-17,23,26H,9-12,14-15H2;1H.
What are the key properties of 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride?
1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride has a molecular weight of 431.92 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 70491898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).