2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H31NO4 — CID 24776391

IUPAC2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C
InChIInChI=1S/C26H31NO4/c1-3-5-23-22-12-13-27(2)24(22)10-11-25(23)31-15-4-14-30-20-8-9-21-18(16-20)6-7-19(21)17-26(28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyIJQXLXIHFZMCIG-IBGZPJMESA-N
MW421.54 g/mol
LogP5.48
Rot. Bonds10

About 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776391) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776391
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C
InChIInChI=1S/C26H31NO4/c1-3-5-23-22-12-13-27(2)24(22)10-11-25(23)31-15-4-14-30-20-8-9-21-18(16-20)6-7-19(21)17-26(28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyIJQXLXIHFZMCIG-IBGZPJMESA-N
XLogP5.48
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776391) is 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1ccn2C.
What is the InChIKey of 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is IJQXLXIHFZMCIG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31NO4/c1-3-5-23-22-12-13-27(2)24(22)10-11-25(23)31-15-4-14-30-20-8-9-21-18(16-20)6-7-19(21)17-26(28)29/h8-13,16,19H,3-7,14-15,17H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 421.54 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-(1-methyl-4-propylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).