(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid

C18H25NO4 — CID 70387717

IUPAC(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)[C@H](C)CC(C)CN1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C18H25NO4/c1-4-23-18(22)13(3)9-12(2)11-19-15-8-6-5-7-14(15)10-16(19)17(20)21/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,20,21)/t12?,13-,16+/m1/s1
InChIKeyNDJKVWHSMKDPMW-QVNUIZJESA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds7

About (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 70387717) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID70387717
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCCOC(=O)[C@H](C)CC(C)CN1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C18H25NO4/c1-4-23-18(22)13(3)9-12(2)11-19-15-8-6-5-7-14(15)10-16(19)17(20)21/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,20,21)/t12?,13-,16+/m1/s1
InChIKeyNDJKVWHSMKDPMW-QVNUIZJESA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(3-ethoxy-2-hydroxypropyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566995
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
(2S)-1-[(2S)-2-amino-3-oxopropyl]-2,3-dihydroindole-2-carboxylic acid
CID 86739477
1-(2-propoxyethyl)-2,3-dihydroindole-2-carboxylic acid
CID 106454785
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
(2S)-1-[(2R)-5-ethoxy-5-oxo-2-propan-2-ylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 22822753
1-[3-oxo-3-(propan-2-ylamino)propyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566903
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566836
2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid (CID 70387717) is (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid is CCOC(=O)[C@H](C)CC(C)CN1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is NDJKVWHSMKDPMW-QVNUIZJESA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-23-18(22)13(3)9-12(2)11-19-15-8-6-5-7-14(15)10-16(19)17(20)21/h5-8,12-13,16H,4,9-11H2,1-3H3,(H,20,21)/t12?,13-,16+/m1/s1.
What are the key properties of (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-5-ethoxy-2,4-dimethyl-5-oxopentyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 70387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).