tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C22H26N2O3 — CID 46214623

IUPACtert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(C)cc(NC(=O)C2Cc3ccccc3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H26N2O3/c1-14-10-15(2)12-17(11-14)23-20(25)19-13-16-8-6-7-9-18(16)24(19)21(26)27-22(3,4)5/h6-12,19H,13H2,1-5H3,(H,23,25)
InChIKeyRKHYKZKCEDYPQI-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 46214623) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID46214623
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nametert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCc1cc(C)cc(NC(=O)C2Cc3ccccc3N2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H26N2O3/c1-14-10-15(2)12-17(11-14)23-20(25)19-13-16-8-6-7-9-18(16)24(19)21(26)27-22(3,4)5/h6-12,19H,13H2,1-5H3,(H,23,25)
InChIKeyRKHYKZKCEDYPQI-UHFFFAOYSA-N
XLogP4.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 46214623) is tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is Cc1cc(C)cc(NC(=O)C2Cc3ccccc3N2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is RKHYKZKCEDYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-10-15(2)12-17(11-14)23-20(25)19-13-16-8-6-7-9-18(16)24(19)21(26)27-22(3,4)5/h6-12,19H,13H2,1-5H3,(H,23,25).
What are the key properties of tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-dimethylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 46214623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).