benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate

C27H26N2O4 — CID 27711373

IUPACbenzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c1-32-21-13-11-20(12-14-21)27-23(22-9-5-6-10-24(22)29-27)15-16-25(30)28-17-26(31)33-18-19-7-3-2-4-8-19/h2-14,29H,15-18H2,1H3,(H,28,30)
InChIKeyXDUVLAUETGPPRE-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.64
Rot. Bonds9

About benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate

benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate (PubChem CID 27711373) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate
PubChem CID27711373
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namebenzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H26N2O4/c1-32-21-13-11-20(12-14-21)27-23(22-9-5-6-10-24(22)29-27)15-16-25(30)28-17-26(31)33-18-19-7-3-2-4-8-19/h2-14,29H,15-18H2,1H3,(H,28,30)
InChIKeyXDUVLAUETGPPRE-UHFFFAOYSA-N
XLogP4.64
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
CID 119237348
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
ethyl N-[2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]ethyl]carbamate
CID 56558488
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 34239440
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 27772937
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 55652406
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 25492281
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(5-methylhexan-2-yl)propanamide
CID 16566418
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 47088568
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 35505630

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate?
The IUPAC name of benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate (CID 27711373) is benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate.
What is the SMILES notation for benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate?
The canonical SMILES for benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate?
The InChIKey is XDUVLAUETGPPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-32-21-13-11-20(12-14-21)27-23(22-9-5-6-10-24(22)29-27)15-16-25(30)28-17-26(31)33-18-19-7-3-2-4-8-19/h2-14,29H,15-18H2,1H3,(H,28,30).
What are the key properties of benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate?
benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate has a molecular weight of 442.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate is sourced from PubChem (CID 27711373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).