2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C22H23NO4 — CID 24776387

IUPAC2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C22H23NO4/c24-22(25)14-16-3-2-15-12-18(4-6-20(15)16)26-10-1-11-27-19-5-7-21-17(13-19)8-9-23-21/h4-9,12-13,16,23H,1-3,10-11,14H2,(H,24,25)/t16-/m0/s1
InChIKeyNTVMEMFFWPVNGF-INIZCTEOSA-N
MW365.43 g/mol
LogP4.52
Rot. Bonds8

About 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776387) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776387
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21
InChIInChI=1S/C22H23NO4/c24-22(25)14-16-3-2-15-12-18(4-6-20(15)16)26-10-1-11-27-19-5-7-21-17(13-19)8-9-23-21/h4-9,12-13,16,23H,1-3,10-11,14H2,(H,24,25)/t16-/m0/s1
InChIKeyNTVMEMFFWPVNGF-INIZCTEOSA-N
XLogP4.52
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Etrasimod
CID 44623998
5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxyindole
CID 14624
N,N-Dimethyl-5-(phenylmethoxy)-1H-indole-3-methanamine
CID 73814
N-Acetyl-5-benzyloxytryptamine
CID 563605
Methyl alpha-(aminomethyl)-5-methoxy-1H-indole-3-acetate
CID 71987
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
5-(Nonyloxy)tryptamine
CID 1797
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776387) is 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc4[nH]ccc4c3)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is NTVMEMFFWPVNGF-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23NO4/c24-22(25)14-16-3-2-15-12-18(4-6-20(15)16)26-10-1-11-27-19-5-7-21-17(13-19)8-9-23-21/h4-9,12-13,16,23H,1-3,10-11,14H2,(H,24,25)/t16-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 365.43 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).