2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

C28H25FN2O5 — CID 10163305

IUPAC2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIInChI=1S/C28H25FN2O5/c1-17-21(14-27(32)33)20-7-3-4-8-23(20)31(17)28(34)18-11-12-25(22(29)13-18)35-16-19-15-30(2)24-9-5-6-10-26(24)36-19/h3-13,19H,14-16H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyZUAVCTGULPYREC-IBGZPJMESA-N
MW488.52 g/mol
LogP4.68
Rot. Bonds6

About 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 10163305) has the molecular formula C28H25FN2O5 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID10163305
Molecular FormulaC28H25FN2O5
Molecular Weight488.52 g/mol
Exact Mass488.17
IUPAC Name2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIInChI=1S/C28H25FN2O5/c1-17-21(14-27(32)33)20-7-3-4-8-23(20)31(17)28(34)18-11-12-25(22(29)13-18)35-16-19-15-30(2)24-9-5-6-10-26(24)36-19/h3-13,19H,14-16H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyZUAVCTGULPYREC-IBGZPJMESA-N
XLogP4.68
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (CID 10163305) is 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1.
What is the InChIKey of 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is ZUAVCTGULPYREC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25FN2O5/c1-17-21(14-27(32)33)20-7-3-4-8-23(20)31(17)28(34)18-11-12-25(22(29)13-18)35-16-19-15-30(2)24-9-5-6-10-26(24)36-19/h3-13,19H,14-16H2,1-2H3,(H,32,33)/t19-/m0/s1.
What are the key properties of 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 488.52 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 10163305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).