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

C23H25NO4 — CID 24776389

IUPAC2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C23H25NO4/c1-15-19-9-10-24-21(19)7-8-22(15)28-12-2-11-27-18-5-6-20-16(13-18)3-4-17(20)14-23(25)26/h5-10,13,17,24H,2-4,11-12,14H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyBYCAERLPWMCTIO-KRWDZBQOSA-N
MW379.46 g/mol
LogP4.83
Rot. Bonds8

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

2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776389) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776389
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12
InChIInChI=1S/C23H25NO4/c1-15-19-9-10-24-21(19)7-8-22(15)28-12-2-11-27-18-5-6-20-16(13-18)3-4-17(20)14-23(25)26/h5-10,13,17,24H,2-4,11-12,14H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyBYCAERLPWMCTIO-KRWDZBQOSA-N
XLogP4.83
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.83
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

Iptacopan
CID 90467622
5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
N-Acetyl-5-benzyloxytryptamine
CID 563605
AL-37350A
CID 10331436
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776389) is 2-[(1S)-5-[3-[(4-methyl-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-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2[nH]ccc12.
What is the InChIKey of 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is BYCAERLPWMCTIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-19-9-10-24-21(19)7-8-22(15)28-12-2-11-27-18-5-6-20-16(13-18)3-4-17(20)14-23(25)26/h5-10,13,17,24H,2-4,11-12,14H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 4.83, 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-[(4-methyl-1H-indol-5-yl)oxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).