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

C23H25NO4 — CID 24776388

IUPAC2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
InChIInChI=1S/C23H25NO4/c1-24-10-9-18-14-20(6-8-22(18)24)28-12-2-11-27-19-5-7-21-16(13-19)3-4-17(21)15-23(25)26/h5-10,13-14,17H,2-4,11-12,15H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyQHEUOOHYXBVNFY-KRWDZBQOSA-N
MW379.46 g/mol
LogP4.53
Rot. Bonds8

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

2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 24776388) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID24776388
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21
InChIInChI=1S/C23H25NO4/c1-24-10-9-18-14-20(6-8-22(18)24)28-12-2-11-27-19-5-7-21-16(13-19)3-4-17(21)15-23(25)26/h5-10,13-14,17H,2-4,11-12,15H2,1H3,(H,25,26)/t17-/m0/s1
InChIKeyQHEUOOHYXBVNFY-KRWDZBQOSA-N
XLogP4.53
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.53
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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Related Compounds

Zindoxifene
CID 65645
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
N-Methyl-5-benzyloxyindole
CID 259196
2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
5-Benzyloxyindole-3-acetic acid
CID 96340
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-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
2-[(1S)-5-[3-(1H-indol-5-yloxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776387
2-[(1S)-5-{3-[(4-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776389

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 24776388) is 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cn1ccc2cc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)ccc21.
What is the InChIKey of 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is QHEUOOHYXBVNFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25NO4/c1-24-10-9-18-14-20(6-8-22(18)24)28-12-2-11-27-19-5-7-21-16(13-19)3-4-17(21)15-23(25)26/h5-10,13-14,17H,2-4,11-12,15H2,1H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-(1-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 4.53, 8 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-methylindol-5-yl)oxypropoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 24776388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).