(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol

C15H16N4O4 — CID 99783327

IUPAC(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C15H16N4O4/c1-10-7-15(19(21)22)17-18(10)8-11(20)9-23-14-4-2-3-13-12(14)5-6-16-13/h2-7,11,16,20H,8-9H2,1H3/t11-/m0/s1
InChIKeyIGIYRYXBBJGJFQ-NSHDSACASA-N
MW316.32 g/mol
LogP2.02
Rot. Bonds6

About (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol

(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol (PubChem CID 99783327) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol
PubChem CID99783327
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C15H16N4O4/c1-10-7-15(19(21)22)17-18(10)8-11(20)9-23-14-4-2-3-13-12(14)5-6-16-13/h2-7,11,16,20H,8-9H2,1H3/t11-/m0/s1
InChIKeyIGIYRYXBBJGJFQ-NSHDSACASA-N
XLogP2.02
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol 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

1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
CID 109413074
1-(1H-indol-4-yloxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020555
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
(2R)-1-(1H-indol-4-yloxy)-3-(2-propan-2-ylimidazol-1-yl)propan-2-ol
CID 97327080
2-hydroxy-3-(1H-indol-4-yloxy)propanoic acid
CID 13116553
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
(2R)-1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172866223
2-[2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 75432801
(1R)-1-(3-bromophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanol
CID 99822168
3-fluoro-4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propoxy]benzonitrile
CID 99850511
1-(1H-indol-4-yloxy)-3-(2-thiophen-2-ylimidazol-1-yl)propan-2-ol
CID 75514070
1-(1H-indol-4-yloxy)-3-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 126807342

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol (CID 99783327) is (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol is Cc1cc([N+](=O)[O-])nn1C[C@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is IGIYRYXBBJGJFQ-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O4/c1-10-7-15(19(21)22)17-18(10)8-11(20)9-23-14-4-2-3-13-12(14)5-6-16-13/h2-7,11,16,20H,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol?
(2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 316.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-4-yloxy)-3-(5-methyl-3-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 99783327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).