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

C27H26N2O3S — CID 11633957

IUPAC2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)c2ccsc2)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C27H26N2O3S/c1-27(26(32)28(20-12-14-33-18-20)16-19-7-3-2-4-8-19)13-11-24-22(15-27)21-9-5-6-10-23(21)29(24)17-25(30)31/h2-10,12,14,18H,11,13,15-17H2,1H3,(H,30,31)
InChIKeyJSJBWRBZKXBYCR-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.52
Rot. Bonds6

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

2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (PubChem CID 11633957) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
PubChem CID11633957
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid
SMILESCC1(C(=O)N(Cc2ccccc2)c2ccsc2)CCc2c(c3ccccc3n2CC(=O)O)C1
InChIInChI=1S/C27H26N2O3S/c1-27(26(32)28(20-12-14-33-18-20)16-19-7-3-2-4-8-19)13-11-24-22(15-27)21-9-5-6-10-23(21)29(24)17-25(30)31/h2-10,12,14,18H,11,13,15-17H2,1H3,(H,30,31)
InChIKeyJSJBWRBZKXBYCR-UHFFFAOYSA-N
XLogP5.52
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid (CID 11633957) is 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is CC1(C(=O)N(Cc2ccccc2)c2ccsc2)CCc2c(c3ccccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
The InChIKey is JSJBWRBZKXBYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-27(26(32)28(20-12-14-33-18-20)16-19-7-3-2-4-8-19)13-11-24-22(15-27)21-9-5-6-10-23(21)29(24)17-25(30)31/h2-10,12,14,18H,11,13,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid?
2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid has a molecular weight of 458.58 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(thiophen-3-yl)carbamoyl]-3-methyl-2,4-dihydro-1H-carbazol-9-yl]acetic acid is sourced from PubChem (CID 11633957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).