tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C20H20Cl2N2O3 — CID 46214621

IUPACtert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-13-8-9-14(21)15(22)11-13/h4-9,11,17H,10H2,1-3H3,(H,23,25)
InChIKeyKLHKSHYQHUZTRU-UHFFFAOYSA-N
MW407.30 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 46214621) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID46214621
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Nametert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-13-8-9-14(21)15(22)11-13/h4-9,11,17H,10H2,1-3H3,(H,23,25)
InChIKeyKLHKSHYQHUZTRU-UHFFFAOYSA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 46214621) is tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is KLHKSHYQHUZTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-20(2,3)27-19(26)24-16-7-5-4-6-12(16)10-17(24)18(25)23-13-8-9-14(21)15(22)11-13/h4-9,11,17H,10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dichlorophenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 46214621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).