N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide

C21H27N3O2S — CID 71703519

IUPACN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c2ccccc21
InChIInChI=1S/C21H27N3O2S/c1-21(2,3)18-14-27-19(23-18)9-10-22-20(25)16-13-24(11-12-26-4)17-8-6-5-7-15(16)17/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyDHRFOBKKXKNLOK-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.01
Rot. Bonds7

About N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide

N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide (PubChem CID 71703519) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide
PubChem CID71703519
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide
SMILESCOCCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c2ccccc21
InChIInChI=1S/C21H27N3O2S/c1-21(2,3)18-14-27-19(23-18)9-10-22-20(25)16-13-24(11-12-26-4)17-8-6-5-7-15(16)17/h5-8,13-14H,9-12H2,1-4H3,(H,22,25)
InChIKeyDHRFOBKKXKNLOK-UHFFFAOYSA-N
XLogP4.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide (CID 71703519) is N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide is COCCn1cc(C(=O)NCCc2nc(C(C)(C)C)cs2)c2ccccc21.
What is the InChIKey of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide?
The InChIKey is DHRFOBKKXKNLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-21(2,3)18-14-27-19(23-18)9-10-22-20(25)16-13-24(11-12-26-4)17-8-6-5-7-15(16)17/h5-8,13-14H,9-12H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide?
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-(2-methoxyethyl)indole-3-carboxamide is sourced from PubChem (CID 71703519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).