2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C58H52FN3O8 — CID 139576154

IUPAC2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccc(-c4cccc(-c5cccc(CC(=O)O)c5OCc5cc(-c6cccc(CN)c6)c6occc6c5)c4)c(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C58H52FN3O8/c1-34(2)62-19-17-47-50(24-37(25-52(47)62)32-69-53-29-44(67-3)14-13-41(53)27-54(63)64)48-16-15-45(51(31-61)56(48)59)39-9-5-10-40(26-39)46-12-6-11-42(28-55(65)66)57(46)70-33-36-22-43-18-20-68-58(43)49(23-36)38-8-4-7-35(21-38)30-60/h4-26,29,34H,27-28,30-33,60-61H2,1-3H3,(H,63,64)(H,65,66)
InChIKeyQQDQCIMTUNVCHR-UHFFFAOYSA-N
MW938.06 g/mol
LogP12.11
Rot. Bonds18

About 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139576154) has the molecular formula C58H52FN3O8 and a molecular weight of 938.06 g/mol. Its IUPAC name is 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139576154
Molecular FormulaC58H52FN3O8
Molecular Weight938.06 g/mol
Exact Mass937.37
IUPAC Name2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccc(-c4cccc(-c5cccc(CC(=O)O)c5OCc5cc(-c6cccc(CN)c6)c6occc6c5)c4)c(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C58H52FN3O8/c1-34(2)62-19-17-47-50(24-37(25-52(47)62)32-69-53-29-44(67-3)14-13-41(53)27-54(63)64)48-16-15-45(51(31-61)56(48)59)39-9-5-10-40(26-39)46-12-6-11-42(28-55(65)66)57(46)70-33-36-22-43-18-20-68-58(43)49(23-36)38-8-4-7-35(21-38)30-60/h4-26,29,34H,27-28,30-33,60-61H2,1-3H3,(H,63,64)(H,65,66)
InChIKeyQQDQCIMTUNVCHR-UHFFFAOYSA-N
XLogP12.11
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.06
LogP ≤ 512.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139576154) is 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3ccc(-c4cccc(-c5cccc(CC(=O)O)c5OCc5cc(-c6cccc(CN)c6)c6occc6c5)c4)c(CN)c3F)c3ccn(C(C)C)c3c2)c1.
What is the InChIKey of 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is QQDQCIMTUNVCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52FN3O8/c1-34(2)62-19-17-47-50(24-37(25-52(47)62)32-69-53-29-44(67-3)14-13-41(53)27-54(63)64)48-16-15-45(51(31-61)56(48)59)39-9-5-10-40(26-39)46-12-6-11-42(28-55(65)66)57(46)70-33-36-22-43-18-20-68-58(43)49(23-36)38-8-4-7-35(21-38)30-60/h4-26,29,34H,27-28,30-33,60-61H2,1-3H3,(H,63,64)(H,65,66).
What are the key properties of 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 938.06 g/mol, XLogP of 12.11, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(aminomethyl)-4-[6-[[2-(carboxymethyl)-5-methoxyphenoxy]methyl]-1-propan-2-ylindol-4-yl]-3-fluorophenyl]phenyl]-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139576154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).