3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid

C22H24N2O4 — CID 119237348

IUPAC3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4/c1-14(22(26)27)13-23-20(25)12-11-18-17-5-3-4-6-19(17)24-21(18)15-7-9-16(28-2)10-8-15/h3-10,14,24H,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHHPMOWWQZZMCEZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.61
Rot. Bonds8

About 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid

3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid (PubChem CID 119237348) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
PubChem CID119237348
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(C)C(=O)O)cc1
InChIInChI=1S/C22H24N2O4/c1-14(22(26)27)13-23-20(25)12-11-18-17-5-3-4-6-19(17)24-21(18)15-7-9-16(28-2)10-8-15/h3-10,14,24H,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHHPMOWWQZZMCEZ-UHFFFAOYSA-N
XLogP3.61
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(5-methylhexan-2-yl)propanamide
CID 16566418
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
benzyl 2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]acetate
CID 27711373
ethyl N-[2-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]ethyl]carbamate
CID 56558488
N-[cyclopropyl(phenyl)methyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 16580901
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 27772937
N-[3-(azepan-1-yl)-3-oxopropyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 47088568
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 34239440
N-(1H-benzimidazol-2-yl)-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 166194187
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 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid (CID 119237348) is 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCC(C)C(=O)O)cc1.
What is the InChIKey of 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid?
The InChIKey is HHPMOWWQZZMCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(22(26)27)13-23-20(25)12-11-18-17-5-3-4-6-19(17)24-21(18)15-7-9-16(28-2)10-8-15/h3-10,14,24H,11-13H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid?
3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).