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

C27H28FN3O4 — CID 139561549

IUPAC2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C27H28FN3O4/c1-16(2)31-9-7-20-22(21-6-8-30-23(14-29)27(21)28)10-17(11-24(20)31)15-35-25-13-19(34-3)5-4-18(25)12-26(32)33/h4-11,13,16H,12,14-15,29H2,1-3H3,(H,32,33)
InChIKeyZBOIVOLDDSOEHI-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.10
Rot. Bonds9

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

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid (PubChem CID 139561549) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
PubChem CID139561549
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3ccn(C(C)C)c3c2)c1
InChIInChI=1S/C27H28FN3O4/c1-16(2)31-9-7-20-22(21-6-8-30-23(14-29)27(21)28)10-17(11-24(20)31)15-35-25-13-19(34-3)5-4-18(25)12-26(32)33/h4-11,13,16H,12,14-15,29H2,1-3H3,(H,32,33)
InChIKeyZBOIVOLDDSOEHI-UHFFFAOYSA-N
XLogP5.10
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid (CID 139561549) is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)c(OCc2cc(-c3ccnc(CN)c3F)c3ccn(C(C)C)c3c2)c1.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is ZBOIVOLDDSOEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-16(2)31-9-7-20-22(21-6-8-30-23(14-29)27(21)28)10-17(11-24(20)31)15-35-25-13-19(34-3)5-4-18(25)12-26(32)33/h4-11,13,16H,12,14-15,29H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 139561549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).