2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid

C52H48F2N4O6 — CID 139576419

IUPAC2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C)c1F)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C52H48F2N4O6/c1-31(58-20-18-38-43(39-12-7-11-36(28-55)51(39)53)23-33(25-46(38)58)30-64-48-16-6-4-10-35(48)27-50(61)62)21-44(56)41-14-8-13-40(52(41)54)42-22-32(24-45-37(42)17-19-57(45)2)29-63-47-15-5-3-9-34(47)26-49(59)60/h3-20,22-25,31,44H,21,26-30,55-56H2,1-2H3,(H,59,60)(H,61,62)
InChIKeyAOYGWVANFRJTMB-UHFFFAOYSA-N
MW862.97 g/mol
LogP10.27
Rot. Bonds17

About 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139576419) has the molecular formula C52H48F2N4O6 and a molecular weight of 862.97 g/mol. Its IUPAC name is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139576419
Molecular FormulaC52H48F2N4O6
Molecular Weight862.97 g/mol
Exact Mass862.35
IUPAC Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C)c1F)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C52H48F2N4O6/c1-31(58-20-18-38-43(39-12-7-11-36(28-55)51(39)53)23-33(25-46(38)58)30-64-48-16-6-4-10-35(48)27-50(61)62)21-44(56)41-14-8-13-40(52(41)54)42-22-32(24-45-37(42)17-19-57(45)2)29-63-47-15-5-3-9-34(47)26-49(59)60/h3-20,22-25,31,44H,21,26-30,55-56H2,1-2H3,(H,59,60)(H,61,62)
InChIKeyAOYGWVANFRJTMB-UHFFFAOYSA-N
XLogP10.27
TPSA154.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.97
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid (CID 139576419) is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is CC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3C)c1F)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is AOYGWVANFRJTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48F2N4O6/c1-31(58-20-18-38-43(39-12-7-11-36(28-55)51(39)53)23-33(25-46(38)58)30-64-48-16-6-4-10-35(48)27-50(61)62)21-44(56)41-14-8-13-40(52(41)54)42-22-32(24-45-37(42)17-19-57(45)2)29-63-47-15-5-3-9-34(47)26-49(59)60/h3-20,22-25,31,44H,21,26-30,55-56H2,1-2H3,(H,59,60)(H,61,62).
What are the key properties of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 862.97 g/mol, XLogP of 10.27, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]-2-fluorophenyl]-1-methylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139576419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).