2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

C29H27FN2O6 — CID 56678560

IUPAC2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCOc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H27FN2O6/c1-17-21(14-28(33)34)22-13-19(30)9-10-23(22)32(17)29(35)18-8-11-26(27(12-18)36-3)37-16-20-15-31(2)24-6-4-5-7-25(24)38-20/h4-13,20H,14-16H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyOEQZRFMZVOYSAY-FQEVSTJZSA-N
MW518.54 g/mol
LogP4.69
Rot. Bonds7

About 2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid

2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 56678560) has the molecular formula C29H27FN2O6 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID56678560
Molecular FormulaC29H27FN2O6
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC Name2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid
SMILESCOc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H27FN2O6/c1-17-21(14-28(33)34)22-13-19(30)9-10-23(22)32(17)29(35)18-8-11-26(27(12-18)36-3)37-16-20-15-31(2)24-6-4-5-7-25(24)38-20/h4-13,20H,14-16H2,1-3H3,(H,33,34)/t20-/m0/s1
InChIKeyOEQZRFMZVOYSAY-FQEVSTJZSA-N
XLogP4.69
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[3-methoxy-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-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid (CID 56678560) is 2-[5-fluoro-1-[3-methoxy-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-[5-fluoro-1-[3-methoxy-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-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid is COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is OEQZRFMZVOYSAY-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN2O6/c1-17-21(14-28(33)34)22-13-19(30)9-10-23(22)32(17)29(35)18-8-11-26(27(12-18)36-3)37-16-20-15-31(2)24-6-4-5-7-25(24)38-20/h4-13,20H,14-16H2,1-3H3,(H,33,34)/t20-/m0/s1.
What are the key properties of 2-[5-fluoro-1-[3-methoxy-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetic acid?
2-[5-fluoro-1-[3-methoxy-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 518.54 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[3-methoxy-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 56678560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).