4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid

C26H27NO3 — CID 174982076

IUPAC4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
SMILESCOc1cccc(C(C)N2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1
InChIInChI=1S/C26H27NO3/c1-18(23-7-4-8-24(17-23)30-2)27-16-15-21-6-3-5-20(25(21)27)12-9-19-10-13-22(14-11-19)26(28)29/h3-8,10-11,13-14,17-18H,9,12,15-16H2,1-2H3,(H,28,29)
InChIKeyIMCHCDUKFZLXSV-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.30
Rot. Bonds7

About 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid

4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid (PubChem CID 174982076) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
PubChem CID174982076
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid
SMILESCOc1cccc(C(C)N2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1
InChIInChI=1S/C26H27NO3/c1-18(23-7-4-8-24(17-23)30-2)27-16-15-21-6-3-5-20(25(21)27)12-9-19-10-13-22(14-11-19)26(28)29/h3-8,10-11,13-14,17-18H,9,12,15-16H2,1-2H3,(H,28,29)
InChIKeyIMCHCDUKFZLXSV-UHFFFAOYSA-N
XLogP5.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
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4-[2-[3-[2-(4-carboxyphenyl)ethyl]-5-methoxyphenyl]ethyl]benzoic acid
CID 171715372
4-[2-[(1R,1aR,6aR)-1-[(2,5-dimethoxyphenyl)methyl]-1a-methyl-6,6a-dihydro-1H-cyclopropa[a]inden-2-yl]ethyl]benzoic acid
CID 149207011
4-[[4-[(3-methoxyphenyl)methylidene]piperidin-1-yl]methyl]benzoic acid
CID 122029416
4-[3-[1-(3-methoxyphenyl)propan-2-ylamino]-3-oxopropyl]benzoic acid
CID 119185222
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
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2-(3-methoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 71423704
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[4-[[ethyl-[1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
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N-(1-acetyl-2,3-dihydroindol-7-yl)-2-(3-methoxyphenyl)acetamide
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4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid (CID 174982076) is 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid is COc1cccc(C(C)N2CCc3cccc(CCc4ccc(C(=O)O)cc4)c32)c1.
What is the InChIKey of 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid?
The InChIKey is IMCHCDUKFZLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-18(23-7-4-8-24(17-23)30-2)27-16-15-21-6-3-5-20(25(21)27)12-9-19-10-13-22(14-11-19)26(28)29/h3-8,10-11,13-14,17-18H,9,12,15-16H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid?
4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[1-(3-methoxyphenyl)ethyl]-2,3-dihydroindol-7-yl]ethyl]benzoic acid is sourced from PubChem (CID 174982076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).