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

C35H31FN2O5 — CID 10210301

IUPACbenzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OCc2ccccc2)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIInChI=1S/C35H31FN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,26H,19-22H2,1-2H3/t26-/m0/s1
InChIKeyQFSFIHKWUJVYSF-SANMLTNESA-N
MW578.64 g/mol
LogP6.34
Rot. Bonds8

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

benzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate (PubChem CID 10210301) has the molecular formula C35H31FN2O5 and a molecular weight of 578.64 g/mol. Its IUPAC name is benzyl 2-[1-[2-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-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
PubChem CID10210301
Molecular FormulaC35H31FN2O5
Molecular Weight578.64 g/mol
Exact Mass578.22
IUPAC Namebenzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate
SMILESCc1c(CC(=O)OCc2ccccc2)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIInChI=1S/C35H31FN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,26H,19-22H2,1-2H3/t26-/m0/s1
InChIKeyQFSFIHKWUJVYSF-SANMLTNESA-N
XLogP6.34
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[1-[2-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

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
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
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
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
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
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-[[(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
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-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
benzyl 2-[1-[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methyl-2,3-dihydroindol-3-yl]acetate
CID 71160359
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-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-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate (CID 10210301) is benzyl 2-[1-[2-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-[1-[2-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-[1-[2-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)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F.
What is the InChIKey of benzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
The InChIKey is QFSFIHKWUJVYSF-SANMLTNESA-N. The full InChI is InChI=1S/C35H31FN2O5/c1-23-29(19-34(39)42-21-24-10-4-3-5-11-24)27-12-6-7-13-31(27)38(23)35(40)28-17-16-25(18-30(28)36)41-22-26-20-37(2)32-14-8-9-15-33(32)43-26/h3-18,26H,19-22H2,1-2H3/t26-/m0/s1.
What are the key properties of benzyl 2-[1-[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-3-yl]acetate?
benzyl 2-[1-[2-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 578.64 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-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 10210301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).