2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

C30H28ClFN2O3 — CID 11649286

IUPAC2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2F)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C30H28ClFN2O3/c1-30(14-13-27-24(16-30)23-9-5-6-10-26(23)34(27)19-28(35)36)29(37)33(17-20-7-3-2-4-8-20)18-21-11-12-22(31)15-25(21)32/h2-12,15H,13-14,16-19H2,1H3,(H,35,36)
InChIKeyJRLOGICUPYGMEA-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.24
Rot. Bonds7

About 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid

2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (PubChem CID 11649286) has the molecular formula C30H28ClFN2O3 and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
PubChem CID11649286
Molecular FormulaC30H28ClFN2O3
Molecular Weight519.02 g/mol
Exact Mass518.18
IUPAC Name2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2F)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C30H28ClFN2O3/c1-30(14-13-27-24(16-30)23-9-5-6-10-26(23)34(27)19-28(35)36)29(37)33(17-20-7-3-2-4-8-20)18-21-11-12-22(31)15-25(21)32/h2-12,15H,13-14,16-19H2,1H3,(H,35,36)
InChIKeyJRLOGICUPYGMEA-UHFFFAOYSA-N
XLogP6.24
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.24
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-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (CID 11649286) is 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is CC1(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2F)CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The InChIKey is JRLOGICUPYGMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O3/c1-30(14-13-27-24(16-30)23-9-5-6-10-26(23)34(27)19-28(35)36)29(37)33(17-20-7-3-2-4-8-20)18-21-11-12-22(31)15-25(21)32/h2-12,15H,13-14,16-19H2,1H3,(H,35,36).
What are the key properties of 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid has a molecular weight of 519.02 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl-[(4-chloro-2-fluorophenyl)methyl]carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is sourced from PubChem (CID 11649286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).