(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid

C22H24N2O5 — CID 119238171

IUPAC(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C22H24N2O5/c1-13(22(26)27)23-20(25)11-10-16-15-6-4-5-7-18(15)24-21(16)17-9-8-14(28-2)12-19(17)29-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1
InChIKeyDYUGHBHUYMXWMN-ZDUSSCGKSA-N
MW396.44 g/mol
LogP3.37
Rot. Bonds8

About (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid

(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid (PubChem CID 119238171) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
PubChem CID119238171
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
SMILESCOc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C22H24N2O5/c1-13(22(26)27)23-20(25)11-10-16-15-6-4-5-7-18(15)24-21(16)17-9-8-14(28-2)12-19(17)29-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1
InChIKeyDYUGHBHUYMXWMN-ZDUSSCGKSA-N
XLogP3.37
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid
CID 119225352
2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5132997
3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]-N-(7H-purin-6-yl)propanamide
CID 167837717
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(5-methylhexan-2-yl)propanamide
CID 16566418
3-[3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanoylamino]-2-methylpropanoic acid
CID 119237348
N-[cyclopropyl(phenyl)methyl]-3-[2-(4-methoxyphenyl)-1H-indol-3-yl]propanamide
CID 16580901
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-(2-methylpropyl)propanamide
CID 17463237
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9083534
N-(2,4-dimethoxyphenyl)-3-(5-fluoro-2-phenyl-1H-indol-3-yl)propanamide
CID 51489549
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
3-[2-(4-fluorophenyl)-1H-indol-3-yl]-N-propan-2-ylpropanamide
CID 51229084
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-prop-2-enylpropanamide
CID 9076803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid (CID 119238171) is (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid is COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](C)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid?
The InChIKey is DYUGHBHUYMXWMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13(22(26)27)23-20(25)11-10-16-15-6-4-5-7-18(15)24-21(16)17-9-8-14(28-2)12-19(17)29-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)(H,26,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid?
(2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid has a molecular weight of 396.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 119238171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).