1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione

C21H30N2O5 — CID 18710661

IUPAC1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
SMILESCC(C)NCC(O)COc1cccc2c1CCC2CC(=O)C(=O)C(C)(C)N=O
InChIInChI=1S/C21H30N2O5/c1-13(2)22-11-15(24)12-28-19-7-5-6-16-14(8-9-17(16)19)10-18(25)20(26)21(3,4)23-27/h5-7,13-15,22,24H,8-12H2,1-4H3
InChIKeyYRFSOTHHTLPZQH-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.53
Rot. Bonds11

About 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione

1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione (PubChem CID 18710661) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
PubChem CID18710661
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
SMILESCC(C)NCC(O)COc1cccc2c1CCC2CC(=O)C(=O)C(C)(C)N=O
InChIInChI=1S/C21H30N2O5/c1-13(2)22-11-15(24)12-28-19-7-5-6-16-14(8-9-17(16)19)10-18(25)20(26)21(3,4)23-27/h5-7,13-15,22,24H,8-12H2,1-4H3
InChIKeyYRFSOTHHTLPZQH-UHFFFAOYSA-N
XLogP2.53
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione 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-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-3-methyl-3-nitrosohexane-2,4-dione;1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione
CID 91147352
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
(2S)-1-(3H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 76955833
1-(8,9-dihydro-7H-benzo[7]annulen-1-yloxy)-3-(propan-2-ylamino)propan-2-ol;ethane
CID 142138420
8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-chromene-3,4-diol
CID 10447333
1-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-3-methylbutan-2-ol
CID 114249414
2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 21397664
2-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxy]-N-(2-methylpropyl)acetamide
CID 63091712
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
3-chloro-N-cyclopropyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853127
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?
The IUPAC name of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione (CID 18710661) is 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?
The canonical SMILES for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione is CC(C)NCC(O)COc1cccc2c1CCC2CC(=O)C(=O)C(C)(C)N=O.
What is the InChIKey of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?
The InChIKey is YRFSOTHHTLPZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-13(2)22-11-15(24)12-28-19-7-5-6-16-14(8-9-17(16)19)10-18(25)20(26)21(3,4)23-27/h5-7,13-15,22,24H,8-12H2,1-4H3.
What are the key properties of 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione?
1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione has a molecular weight of 390.48 g/mol, XLogP of 2.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3-dihydro-1H-inden-1-yl]-4-methyl-4-nitrosopentane-2,3-dione is sourced from PubChem (CID 18710661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).