3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid

C17H25NO3 — CID 117201564

IUPAC3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)CC(CC(C)(C)C(=O)O)N2C(C)C
InChIInChI=1S/C17H25NO3/c1-11(2)18-13(10-17(3,4)16(19)20)8-12-9-14(21-5)6-7-15(12)18/h6-7,9,11,13H,8,10H2,1-5H3,(H,19,20)
InChIKeyRXEAMUHALGKOPZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.34
Rot. Bonds5

About 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid

3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117201564) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117201564
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid
SMILESCOc1ccc2c(c1)CC(CC(C)(C)C(=O)O)N2C(C)C
InChIInChI=1S/C17H25NO3/c1-11(2)18-13(10-17(3,4)16(19)20)8-12-9-14(21-5)6-7-15(12)18/h6-7,9,11,13H,8,10H2,1-5H3,(H,19,20)
InChIKeyRXEAMUHALGKOPZ-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

O-[(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)methyl]hydroxylamine
CID 117201497
3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)propan-1-amine
CID 117201536
2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
2-(5-fluoro-1-propan-2-yl-2,3-dihydroindol-2-yl)acetic acid
CID 83870307
1-(1-ethyl-5-methoxy-2,3-dihydroindol-2-yl)propan-2-amine
CID 117201525
2-(1-ethyl-5-methoxy-2,3-dihydroindol-2-yl)ethanol
CID 117201471
3-(5-fluoro-1-propan-2-yl-2,3-dihydroindol-2-yl)propanoic acid
CID 117201252
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2,2-dimethylpropanoic acid
CID 117202459
tert-butyl (2R)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681203
tert-butyl (2S)-2-(aminomethyl)-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124681204
2-(5-methoxy-1-methyl-2,3-dihydroindol-2-yl)-N-methylethanamine
CID 117201446
3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]-2,2-dimethylpropanoic acid
CID 70891855

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid (CID 117201564) is 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid is COc1ccc2c(c1)CC(CC(C)(C)C(=O)O)N2C(C)C.
What is the InChIKey of 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is RXEAMUHALGKOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)18-13(10-17(3,4)16(19)20)8-12-9-14(21-5)6-7-15(12)18/h6-7,9,11,13H,8,10H2,1-5H3,(H,19,20).
What are the key properties of 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid?
3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-propan-2-yl-2,3-dihydroindol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117201564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).