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

C35H30F2N2O5 — CID 10121387

IUPACbenzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OCc2ccccc2)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIInChI=1S/C35H30F2N2O5/c1-22-27(18-34(40)43-20-23-8-4-3-5-9-23)28-17-25(36)13-14-30(28)39(22)35(41)24-12-15-32(29(37)16-24)42-21-26-19-38(2)31-10-6-7-11-33(31)44-26/h3-17,26H,18-21H2,1-2H3/t26-/m0/s1
InChIKeyNGTVXDNYYOAKCU-SANMLTNESA-N
MW596.63 g/mol
LogP6.48
Rot. Bonds8

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

benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate (PubChem CID 10121387) has the molecular formula C35H30F2N2O5 and a molecular weight of 596.63 g/mol. Its IUPAC name is benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
PubChem CID10121387
Molecular FormulaC35H30F2N2O5
Molecular Weight596.63 g/mol
Exact Mass596.21
IUPAC Namebenzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OCc2ccccc2)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIInChI=1S/C35H30F2N2O5/c1-22-27(18-34(40)43-20-23-8-4-3-5-9-23)28-17-25(36)13-14-30(28)39(22)35(41)24-12-15-32(29(37)16-24)42-21-26-19-38(2)31-10-6-7-11-33(31)44-26/h3-17,26H,18-21H2,1-2H3/t26-/m0/s1
InChIKeyNGTVXDNYYOAKCU-SANMLTNESA-N
XLogP6.48
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

benzyl 2-[5-chloro-1-[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
CID 10211273
benzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
CID 10210301
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10227894
2-[5-chloro-1-[4-[[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,5-dimethylbenzoyl]-2-methylindol-3-yl]acetic acid
CID 10347542
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
2-[1-[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 11756282
benzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
CID 10281574
2-[5-methoxy-2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10301345
2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10299717
3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
CID 10163089
2-[1-[4-[[(2R)-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-3-methylbenzoyl]-5-fluoro-2-methylindol-3-yl]acetic acid
CID 90786662
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
CID 10185284

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
The IUPAC name of benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate (CID 10121387) is benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate.
What is the SMILES notation for benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
The canonical SMILES for benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate is Cc1c(CC(=O)OCc2ccccc2)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1.
What is the InChIKey of benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
The InChIKey is NGTVXDNYYOAKCU-SANMLTNESA-N. The full InChI is InChI=1S/C35H30F2N2O5/c1-22-27(18-34(40)43-20-23-8-4-3-5-9-23)28-17-25(36)13-14-30(28)39(22)35(41)24-12-15-32(29(37)16-24)42-21-26-19-38(2)31-10-6-7-11-33(31)44-26/h3-17,26H,18-21H2,1-2H3/t26-/m0/s1.
What are the key properties of benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate has a molecular weight of 596.63 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-fluoro-1-[3-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate is sourced from PubChem (CID 10121387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).