2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid

C28H29FN2O4 — CID 139561360

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C28H29FN2O4/c1-17(2)31-10-9-22-24(23-6-4-5-20(15-30)28(23)29)11-18(12-25(22)31)16-35-26-14-21(34-3)8-7-19(26)13-27(32)33/h4-12,14,17H,13,15-16,30H2,1-3H3,(H,32,33)
InChIKeyNQEZKLNWYIZQCO-UHFFFAOYSA-N
MW476.55 g/mol
LogP5.70
Rot. Bonds9

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 139561360) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID139561360
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C28H29FN2O4/c1-17(2)31-10-9-22-24(23-6-4-5-20(15-30)28(23)29)11-18(12-25(22)31)16-35-26-14-21(34-3)8-7-19(26)13-27(32)33/h4-12,14,17H,13,15-16,30H2,1-3H3,(H,32,33)
InChIKeyNQEZKLNWYIZQCO-UHFFFAOYSA-N
XLogP5.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 139561360) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3cccc(CN)c3F)c3ccn(C(C)C)c3c2)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is NQEZKLNWYIZQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-17(2)31-10-9-22-24(23-6-4-5-20(15-30)28(23)29)11-18(12-25(22)31)16-35-26-14-21(34-3)8-7-19(26)13-27(32)33/h4-12,14,17H,13,15-16,30H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 476.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 139561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).