5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

C21H17ClN2O5 — CID 159208922

IUPAC5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCC3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C21H17ClN2O5/c1-29-14-4-2-3-12(9-14)11-23-16-6-5-13(22)10-15(16)19(20(23)21(27)28)24-17(25)7-8-18(24)26/h2-6,9-10H,7-8,11H2,1H3,(H,27,28)
InChIKeyKQFWTGHXLNWWST-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.70
Rot. Bonds5

About 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid

5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (PubChem CID 159208922) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
PubChem CID159208922
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCC3=O)c3cc(Cl)ccc32)c1
InChIInChI=1S/C21H17ClN2O5/c1-29-14-4-2-3-12(9-14)11-23-16-6-5-13(22)10-15(16)19(20(23)21(27)28)24-17(25)7-8-18(24)26/h2-6,9-10H,7-8,11H2,1H3,(H,27,28)
InChIKeyKQFWTGHXLNWWST-UHFFFAOYSA-N
XLogP3.70
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 158753406
3-bromo-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 22310832
1-[[3-(cyclopropylmethoxy)phenyl]methyl]-3-(3-methoxyphenyl)indole-2-carboxylic acid
CID 10274111
1-[(4-methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208370
1-[(3-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208418
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
3-[3-(butanoylamino)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 142136236
1-[(4-fluorophenyl)methyl]-3-[[(3-methoxyphenyl)methylamino]methyl]indole-2-carboxylic acid
CID 53208325
1-[(3-chlorophenyl)methyl]-3,6-dimethoxy-4-phenylquinolin-2-one
CID 142438199
5-(carboxymethoxy)-3-[4-(cyclopropylmethoxy)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10278700
1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid
CID 58331553

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid (CID 159208922) is 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(N3C(=O)CCC3=O)c3cc(Cl)ccc32)c1.
What is the InChIKey of 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is KQFWTGHXLNWWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-29-14-4-2-3-12(9-14)11-23-16-6-5-13(22)10-15(16)19(20(23)21(27)28)24-17(25)7-8-18(24)26/h2-6,9-10H,7-8,11H2,1H3,(H,27,28).
What are the key properties of 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid?
5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 412.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,5-dioxopyrrolidin-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 159208922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).