2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid

C16H16ClNO4 — CID 23463663

IUPAC2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
SMILESO=C(O)C(CC1CCc2c([nH]c3ccc(Cl)cc23)C1)C(=O)O
InChIInChI=1S/C16H16ClNO4/c17-9-2-4-13-11(7-9)10-3-1-8(6-14(10)18-13)5-12(15(19)20)16(21)22/h2,4,7-8,12,18H,1,3,5-6H2,(H,19,20)(H,21,22)
InChIKeyPJAKXEAHOKHKMD-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.10
Rot. Bonds4

About 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid

2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid (PubChem CID 23463663) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
PubChem CID23463663
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid
SMILESO=C(O)C(CC1CCc2c([nH]c3ccc(Cl)cc23)C1)C(=O)O
InChIInChI=1S/C16H16ClNO4/c17-9-2-4-13-11(7-9)10-3-1-8(6-14(10)18-13)5-12(15(19)20)16(21)22/h2,4,7-8,12,18H,1,3,5-6H2,(H,19,20)(H,21,22)
InChIKeyPJAKXEAHOKHKMD-UHFFFAOYSA-N
XLogP3.10
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid (CID 23463663) is 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid is O=C(O)C(CC1CCc2c([nH]c3ccc(Cl)cc23)C1)C(=O)O.
What is the InChIKey of 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid?
The InChIKey is PJAKXEAHOKHKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c17-9-2-4-13-11(7-9)10-3-1-8(6-14(10)18-13)5-12(15(19)20)16(21)22/h2,4,7-8,12,18H,1,3,5-6H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid?
2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid has a molecular weight of 321.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-2-yl)methyl]propanedioic acid is sourced from PubChem (CID 23463663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).