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

C37H35ClN2O5 — CID 10211273

IUPACbenzyl 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
SMILESCc1cc(C(=O)n2c(C)c(CC(=O)OCc3ccccc3)c3cc(Cl)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C37H35ClN2O5/c1-23-17-35(43-22-28-20-39(4)33-12-8-9-13-34(33)45-28)24(2)16-29(23)37(42)40-25(3)30(31-18-27(38)14-15-32(31)40)19-36(41)44-21-26-10-6-5-7-11-26/h5-18,28H,19-22H2,1-4H3/t28-/m0/s1
InChIKeyKEOSBQDWOMPRBZ-NDEPHWFRSA-N
MW623.15 g/mol
LogP7.47
Rot. Bonds8

About 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

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 (PubChem CID 10211273) has the molecular formula C37H35ClN2O5 and a molecular weight of 623.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID10211273
Molecular FormulaC37H35ClN2O5
Molecular Weight623.15 g/mol
Exact Mass622.22
IUPAC Namebenzyl 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
SMILESCc1cc(C(=O)n2c(C)c(CC(=O)OCc3ccccc3)c3cc(Cl)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C37H35ClN2O5/c1-23-17-35(43-22-28-20-39(4)33-12-8-9-13-34(33)45-28)24(2)16-29(23)37(42)40-25(3)30(31-18-27(38)14-15-32(31)40)19-36(41)44-21-26-10-6-5-7-11-26/h5-18,28H,19-22H2,1-4H3/t28-/m0/s1
InChIKeyKEOSBQDWOMPRBZ-NDEPHWFRSA-N
XLogP7.47
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.15
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
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-[2-chloro-5-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11488801
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)n2c(C)c(CC(=O)OCc3ccccc3)c3cc(Cl)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 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?
The InChIKey is KEOSBQDWOMPRBZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H35ClN2O5/c1-23-17-35(43-22-28-20-39(4)33-12-8-9-13-34(33)45-28)24(2)16-29(23)37(42)40-25(3)30(31-18-27(38)14-15-32(31)40)19-36(41)44-21-26-10-6-5-7-11-26/h5-18,28H,19-22H2,1-4H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 623.15 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10211273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).