4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid

C26H26N2O4 — CID 70053001

IUPAC4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(COc2ccc3c(c2)c(CCN)cn3Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-31-22-4-2-3-19(13-22)17-32-23-9-10-25-24(14-23)21(11-12-27)16-28(25)15-18-5-7-20(8-6-18)26(29)30/h2-10,13-14,16H,11-12,15,17,27H2,1H3,(H,29,30)
InChIKeyKWODILJRIPJTRU-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.48
Rot. Bonds9

About 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid

4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid (PubChem CID 70053001) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
PubChem CID70053001
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
SMILESCOc1cccc(COc2ccc3c(c2)c(CCN)cn3Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H26N2O4/c1-31-22-4-2-3-19(13-22)17-32-23-9-10-25-24(14-23)21(11-12-27)16-28(25)15-18-5-7-20(8-6-18)26(29)30/h2-10,13-14,16H,11-12,15,17,27H2,1H3,(H,29,30)
InChIKeyKWODILJRIPJTRU-UHFFFAOYSA-N
XLogP4.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[3-(2-aminoethyl)-5-[(2-chloro-4-fluorophenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053116
2-[5-(naphthalen-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 86583593
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
3-(2-aminoethyl)-1-benzylindol-5-ol
CID 175444394
1-[2-[3-(2-aminoethyl)-5-phenylmethoxyindol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 70053002
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 24689583
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid (CID 70053001) is 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid is COc1cccc(COc2ccc3c(c2)c(CCN)cn3Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid?
The InChIKey is KWODILJRIPJTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-22-4-2-3-19(13-22)17-32-23-9-10-25-24(14-23)21(11-12-27)16-28(25)15-18-5-7-20(8-6-18)26(29)30/h2-10,13-14,16H,11-12,15,17,27H2,1H3,(H,29,30).
What are the key properties of 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid?
4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 70053001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).