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

C36H34N2O5 — CID 10281574

IUPACbenzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)cc2c(CC(=O)OCc3ccccc3)cccc21
InChIInChI=1S/C36H34N2O5/c1-24-18-28(41-23-29-21-37(3)33-13-7-8-15-34(33)43-29)16-17-30(24)36(40)38-25(2)19-31-27(12-9-14-32(31)38)20-35(39)42-22-26-10-5-4-6-11-26/h4-19,29H,20-23H2,1-3H3/t29-/m0/s1
InChIKeyNTQWAIMGKGYSTO-LJAQVGFWSA-N
MW574.68 g/mol
LogP6.51
Rot. Bonds8

About 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

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 (PubChem CID 10281574) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
PubChem CID10281574
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Namebenzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
SMILESCc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)cc2c(CC(=O)OCc3ccccc3)cccc21
InChIInChI=1S/C36H34N2O5/c1-24-18-28(41-23-29-21-37(3)33-13-7-8-15-34(33)43-29)16-17-30(24)36(40)38-25(2)19-31-27(12-9-14-32(31)38)20-35(39)42-22-26-10-5-4-6-11-26/h4-19,29H,20-23H2,1-3H3/t29-/m0/s1
InChIKeyNTQWAIMGKGYSTO-LJAQVGFWSA-N
XLogP6.51
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)cc2c(CC(=O)OCc3ccccc3)cccc21.
What is the InChIKey of 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?
The InChIKey is NTQWAIMGKGYSTO-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-24-18-28(41-23-29-21-37(3)33-13-7-8-15-34(33)43-29)16-17-30(24)36(40)38-25(2)19-31-27(12-9-14-32(31)38)20-35(39)42-22-26-10-5-4-6-11-26/h4-19,29H,20-23H2,1-3H3/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 574.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10281574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).