(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid

C22H27NO3 — CID 118103243

IUPAC(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
SMILESC[C@H](Cc1ccc2c(c1)CCN2CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO3/c1-17(22(24)25)14-19-8-9-21-20(15-19)10-12-23(21)11-5-13-26-16-18-6-3-2-4-7-18/h2-4,6-9,15,17H,5,10-14,16H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyRVGGHDPQHWZWPY-QGZVFWFLSA-N
MW353.46 g/mol
LogP3.92
Rot. Bonds9

About (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid

(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid (PubChem CID 118103243) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
PubChem CID118103243
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid
SMILESC[C@H](Cc1ccc2c(c1)CCN2CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C22H27NO3/c1-17(22(24)25)14-19-8-9-21-20(15-19)10-12-23(21)11-5-13-26-16-18-6-3-2-4-7-18/h2-4,6-9,15,17H,5,10-14,16H2,1H3,(H,24,25)/t17-/m1/s1
InChIKeyRVGGHDPQHWZWPY-QGZVFWFLSA-N
XLogP3.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-[7-bromo-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]carbamate
CID 16744314
ethane;formic acid;5-(2-nitropropyl)-1-(3-phenylpropyl)-2,3-dihydroindole
CID 144749210
methyl 2-amino-3-(1-propyl-2,3-dihydroindol-5-yl)propanoate
CID 170884527
1-[1-[3-(2-methoxyethoxy)propyl]-2,3-dihydroindol-5-yl]ethanamine
CID 103408871
1-butyl-5-(2-nitropropyl)-2,3-dihydroindole
CID 118880559
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630
3-[5-(methoxymethyl)-2,3-dihydroindol-1-yl]propanoic acid
CID 121204216
N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3-phenylpropanamide
CID 110353132
2-methyl-3-(1-propan-2-yl-2,3-dihydroindol-6-yl)propanoic acid
CID 115105876
5-(2-nitroprop-1-enyl)-1-(3-phenylmethoxypropyl)-2,3-dihydroindole-7-carbonitrile
CID 69093247
1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 41365829
2-methyl-3-[3-(1-methylpiperidin-4-yl)phenyl]propanoic acid
CID 117408077

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid?
The IUPAC name of (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid (CID 118103243) is (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid is C[C@H](Cc1ccc2c(c1)CCN2CCCOCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid?
The InChIKey is RVGGHDPQHWZWPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17(22(24)25)14-19-8-9-21-20(15-19)10-12-23(21)11-5-13-26-16-18-6-3-2-4-7-18/h2-4,6-9,15,17H,5,10-14,16H2,1H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid?
(2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propanoic acid is sourced from PubChem (CID 118103243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).