2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

C23H23ClN2O3 — CID 11640178

IUPAC2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCN(C(=O)C1(C)CCc2c(c3ccccc3n2CC(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O3/c1-23(22(29)25(2)16-7-5-6-15(24)12-16)11-10-20-18(13-23)17-8-3-4-9-19(17)26(20)14-21(27)28/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,28)
InChIKeyCJNTWYOIOVTHEW-UHFFFAOYSA-N
MW410.90 g/mol
LogP4.54
Rot. Bonds4

About 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (PubChem CID 11640178) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
PubChem CID11640178
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCN(C(=O)C1(C)CCc2c(c3ccccc3n2CC(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN2O3/c1-23(22(29)25(2)16-7-5-6-15(24)12-16)11-10-20-18(13-23)17-8-3-4-9-19(17)26(20)14-21(27)28/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,28)
InChIKeyCJNTWYOIOVTHEW-UHFFFAOYSA-N
XLogP4.54
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (CID 11640178) is 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is CN(C(=O)C1(C)CCc2c(c3ccccc3n2CC(=O)O)C1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The InChIKey is CJNTWYOIOVTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-23(22(29)25(2)16-7-5-6-15(24)12-16)11-10-20-18(13-23)17-8-3-4-9-19(17)26(20)14-21(27)28/h3-9,12H,10-11,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid has a molecular weight of 410.90 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)-methylcarbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is sourced from PubChem (CID 11640178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).