tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate

C24H34N2O3 — CID 165377795

IUPACtert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(C3CC(C)(C)C(C)(C)C3)ccc21
InChIInChI=1S/C24H34N2O3/c1-22(2,3)29-20(27)14-26-13-18(21(25)28)17-10-15(8-9-19(17)26)16-11-23(4,5)24(6,7)12-16/h8-10,13,16H,11-12,14H2,1-7H3,(H2,25,28)
InChIKeyZONWBGLKLNEYEI-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate

tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate (PubChem CID 165377795) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
PubChem CID165377795
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nametert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(C3CC(C)(C)C(C)(C)C3)ccc21
InChIInChI=1S/C24H34N2O3/c1-22(2,3)29-20(27)14-26-13-18(21(25)28)17-10-15(8-9-19(17)26)16-11-23(4,5)24(6,7)12-16/h8-10,13,16H,11-12,14H2,1-7H3,(H2,25,28)
InChIKeyZONWBGLKLNEYEI-UHFFFAOYSA-N
XLogP5.01
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate (CID 165377795) is tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(C3CC(C)(C)C(C)(C)C3)ccc21.
What is the InChIKey of tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate?
The InChIKey is ZONWBGLKLNEYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-22(2,3)29-20(27)14-26-13-18(21(25)28)17-10-15(8-9-19(17)26)16-11-23(4,5)24(6,7)12-16/h8-10,13,16H,11-12,14H2,1-7H3,(H2,25,28).
What are the key properties of tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate?
tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate has a molecular weight of 398.55 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-carbamoyl-5-(3,3,4,4-tetramethylcyclopentyl)indol-1-yl]acetate is sourced from PubChem (CID 165377795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).