butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate

C17H25NO3 — CID 62095628

IUPACbutyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
SMILESCCCCOC(=O)CCC(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C17H25NO3/c1-3-4-11-21-17(20)8-7-16(19)14-5-6-15-13(12-14)9-10-18(15)2/h5-6,12,16,19H,3-4,7-11H2,1-2H3
InChIKeyRINYPQXOVWVPOR-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.84
Rot. Bonds7

About butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate

butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate (PubChem CID 62095628) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate.

Molecular Properties

Compound Namebutyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
PubChem CID62095628
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebutyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate
SMILESCCCCOC(=O)CCC(O)c1ccc2c(c1)CCN2C
InChIInChI=1S/C17H25NO3/c1-3-4-11-21-17(20)8-7-16(19)14-5-6-15-13(12-14)9-10-18(15)2/h5-6,12,16,19H,3-4,7-11H2,1-2H3
InChIKeyRINYPQXOVWVPOR-UHFFFAOYSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138292
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
4-methoxy-4-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)pentan-1-ol
CID 103035119
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2-methylpropanamide
CID 90582111
butyl 4-hydroxy-4-(1-propylpyrazol-4-yl)butanoate
CID 103572850
N-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 129373617
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 90582117
3-amino-2-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)propan-1-ol
CID 79138006
propyl 4-(3-chloro-4-methylphenyl)-4-hydroxybutanoate
CID 106818224
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 90582216
ethyl 2-amino-3-hydroxy-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)propanoate
CID 115481721
2-(2-methoxyphenyl)-1-(1-methyl-2,3-dihydroindol-5-yl)ethanol
CID 63899321

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate?
The IUPAC name of butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate (CID 62095628) is butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate.
What is the SMILES notation for butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate?
The canonical SMILES for butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate is CCCCOC(=O)CCC(O)c1ccc2c(c1)CCN2C.
What is the InChIKey of butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate?
The InChIKey is RINYPQXOVWVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-4-11-21-17(20)8-7-16(19)14-5-6-15-13(12-14)9-10-18(15)2/h5-6,12,16,19H,3-4,7-11H2,1-2H3.
What are the key properties of butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate?
butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate has a molecular weight of 291.39 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxy-4-(1-methyl-2,3-dihydroindol-5-yl)butanoate is sourced from PubChem (CID 62095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).