5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

C18H14Cl2N2O4 — CID 22310878

IUPAC5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)CNc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c19-13-3-1-10(5-14(13)20)9-22-15-4-2-12(21-8-17(23)24)6-11(15)7-16(22)18(25)26/h1-7,21H,8-9H2,(H,23,24)(H,25,26)
InChIKeyHETXRLZUNUCOBN-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.19
Rot. Bonds6

About 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid

5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22310878) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22310878
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)CNc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O4/c19-13-3-1-10(5-14(13)20)9-22-15-4-2-12(21-8-17(23)24)6-11(15)7-16(22)18(25)26/h1-7,21H,8-9H2,(H,23,24)(H,25,26)
InChIKeyHETXRLZUNUCOBN-UHFFFAOYSA-N
XLogP4.19
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid (CID 22310878) is 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is O=C(O)CNc1ccc2c(c1)cc(C(=O)O)n2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is HETXRLZUNUCOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c19-13-3-1-10(5-14(13)20)9-22-15-4-2-12(21-8-17(23)24)6-11(15)7-16(22)18(25)26/h1-7,21H,8-9H2,(H,23,24)(H,25,26).
What are the key properties of 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid?
5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 393.23 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22310878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).