2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C25H27NO4 — CID 24776392

IUPAC2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESC=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C25H27NO4/c1-2-4-22-21-11-12-26-23(21)9-10-24(22)30-14-3-13-29-19-7-8-20-17(15-19)5-6-18(20)16-25(27)28/h2,7-12,15,18,26H,1,3-6,13-14,16H2,(H,27,28)/t18-/m0/s1
InChIKeyIRLTZHNVNZCDBC-SFHVURJKSA-N
MW405.49 g/mol
LogP5.25
Rot. Bonds10

About 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776392) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776392
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESC=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C25H27NO4/c1-2-4-22-21-11-12-26-23(21)9-10-24(22)30-14-3-13-29-19-7-8-20-17(15-19)5-6-18(20)16-25(27)28/h2,7-12,15,18,26H,1,3-6,13-14,16H2,(H,27,28)/t18-/m0/s1
InChIKeyIRLTZHNVNZCDBC-SFHVURJKSA-N
XLogP5.25
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Iptacopan
CID 90467622
5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
5-(Benzyloxy)tryptamine
CID 89576
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849
3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 181137
2-(3,7,8,9-Tetrahydro-pyrano[3,2-e]indol-1-yl)-ethylamine
CID 10353268
5-Benzyloxyindole-3-acetic acid
CID 96340
iptacopan hydrochloride anhydrous
CID 117823351
2-[(1S)-5-{3-[4-(1H-indol-6-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110438
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776387
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776392) is 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is C=CCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12.
What is the InChIKey of 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is IRLTZHNVNZCDBC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-4-22-21-11-12-26-23(21)9-10-24(22)30-14-3-13-29-19-7-8-20-17(15-19)5-6-18(20)16-25(27)28/h2,7-12,15,18,26H,1,3-6,13-14,16H2,(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 405.49 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[(4-prop-2-enyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).