2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H16N2O7 — CID 1427313

IUPAC2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1
InChIInChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
InChIKeyCMMVIIKDPMLLKW-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1427313) has the molecular formula C21H16N2O7 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1427313
Molecular FormulaC21H16N2O7
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1
InChIInChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29)
InChIKeyCMMVIIKDPMLLKW-UHFFFAOYSA-N
XLogP2.41
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
2-[2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 906603
5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
CID 117031904
3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
3-[(2-ethylbutanoylamino)methyl]-5-methoxy-1H-indole-2-carboxylic acid
CID 94949022
3-(2-hydroxyethyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 14020208
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3586267
N-[2-(2-acetyl-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 15382326
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylic acid
CID 13421655
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 108753883

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 1427313) is 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(CCN3C(=O)c4ccc(C(=O)O)cc4C3=O)c2c1.
What is the InChIKey of 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is CMMVIIKDPMLLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7/c1-30-11-3-5-16-14(9-11)12(17(22-16)21(28)29)6-7-23-18(24)13-4-2-10(20(26)27)8-15(13)19(23)25/h2-5,8-9,22H,6-7H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 408.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxy-5-methoxy-1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1427313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).