5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid

C61H60N4O9S2 — CID 163537248

IUPAC5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc21.CN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc21.O=C1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C28H30N2O4S.C23H22N2O2S.C10H8O3/c1-27(2,3)34-26(33)29-21-11-9-18(24-8-7-13-35-24)14-19(21)16-23(31)17-10-12-22-20(15-17)28(4,5)25(32)30(22)6;1-23(2)17-12-14(7-9-19(17)25(3)22(23)27)20(26)13-16-11-15(6-8-18(16)24)21-5-4-10-28-21;11-9-4-6-1-2-7(10(12)13)3-8(6)5-9/h7-15H,16H2,1-6H3,(H,29,33);4-12H,13,24H2,1-3H3;1-3H,4-5H2,(H,12,13)
InChIKeyDYALRFXMTBKEIH-UHFFFAOYSA-N
MW1057.30 g/mol
LogP12.17
Rot. Bonds10

About 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid

5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid (PubChem CID 163537248) has the molecular formula C61H60N4O9S2 and a molecular weight of 1057.30 g/mol. Its IUPAC name is 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid
PubChem CID163537248
Molecular FormulaC61H60N4O9S2
Molecular Weight1057.30 g/mol
Exact Mass1056.38
IUPAC Name5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid
SMILESCN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc21.CN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc21.O=C1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C28H30N2O4S.C23H22N2O2S.C10H8O3/c1-27(2,3)34-26(33)29-21-11-9-18(24-8-7-13-35-24)14-19(21)16-23(31)17-10-12-22-20(15-17)28(4,5)25(32)30(22)6;1-23(2)17-12-14(7-9-19(17)25(3)22(23)27)20(26)13-16-11-15(6-8-18(16)24)21-5-4-10-28-21;11-9-4-6-1-2-7(10(12)13)3-8(6)5-9/h7-15H,16H2,1-6H3,(H,29,33);4-12H,13,24H2,1-3H3;1-3H,4-5H2,(H,12,13)
InChIKeyDYALRFXMTBKEIH-UHFFFAOYSA-N
XLogP12.17
TPSA193.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.30
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic 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 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid?
The IUPAC name of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid (CID 163537248) is 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid.
What is the SMILES notation for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid?
The canonical SMILES for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid is CN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ccc21.CN1C(=O)C(C)(C)c2cc(C(=O)Cc3cc(-c4cccs4)ccc3NC(=O)OC(C)(C)C)ccc21.O=C1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid?
The InChIKey is DYALRFXMTBKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S.C23H22N2O2S.C10H8O3/c1-27(2,3)34-26(33)29-21-11-9-18(24-8-7-13-35-24)14-19(21)16-23(31)17-10-12-22-20(15-17)28(4,5)25(32)30(22)6;1-23(2)17-12-14(7-9-19(17)25(3)22(23)27)20(26)13-16-11-15(6-8-18(16)24)21-5-4-10-28-21;11-9-4-6-1-2-7(10(12)13)3-8(6)5-9/h7-15H,16H2,1-6H3,(H,29,33);4-12H,13,24H2,1-3H3;1-3H,4-5H2,(H,12,13).
What are the key properties of 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid?
5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid has a molecular weight of 1057.30 g/mol, XLogP of 12.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-1,3,3-trimethylindol-2-one;tert-butyl N-[2-[2-oxo-2-(1,3,3-trimethyl-2-oxoindol-5-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;2-oxo-1,3-dihydroindene-5-carboxylic acid is sourced from PubChem (CID 163537248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).