(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid

C17H17ClN2O5 — CID 122177599

IUPAC(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid
SMILESO=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
InChIInChI=1S/C17H17ClN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeyGDLHNURWPJVHBH-SECBINFHSA-N
MW364.79 g/mol
LogP1.68
Rot. Bonds5

About (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid

(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid (PubChem CID 122177599) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid
PubChem CID122177599
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid
SMILESO=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2
InChIInChI=1S/C17H17ClN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1
InChIKeyGDLHNURWPJVHBH-SECBINFHSA-N
XLogP1.68
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid?
The IUPAC name of (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid (CID 122177599) is (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid.
What is the SMILES notation for (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid?
The canonical SMILES for (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid is O=C(O)CNC(=O)Cn1c2c(c3cc(Cl)ccc31)CC[C@@H](C(=O)O)C2.
What is the InChIKey of (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid?
The InChIKey is GDLHNURWPJVHBH-SECBINFHSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1.
What are the key properties of (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid?
(2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid has a molecular weight of 364.79 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[2-(carboxymethylamino)-2-oxoethyl]-6-chloro-1,2,3,4-tetrahydrocarbazole-2-carboxylic acid is sourced from PubChem (CID 122177599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).