5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile

C20H31N3OS — CID 144676187

IUPAC5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCCOCCCN1CCc2cc(CCNSC(C)(C)C)cc(C#N)c21
InChIInChI=1S/C20H31N3OS/c1-5-24-12-6-10-23-11-8-17-13-16(14-18(15-21)19(17)23)7-9-22-25-20(2,3)4/h13-14,22H,5-12H2,1-4H3
InChIKeyWEAVHOIDKDQZOH-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.93
Rot. Bonds9

About 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile

5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile (PubChem CID 144676187) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
PubChem CID144676187
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile
SMILESCCOCCCN1CCc2cc(CCNSC(C)(C)C)cc(C#N)c21
InChIInChI=1S/C20H31N3OS/c1-5-24-12-6-10-23-11-8-17-13-16(14-18(15-21)19(17)23)7-9-22-25-20(2,3)4/h13-14,22H,5-12H2,1-4H3
InChIKeyWEAVHOIDKDQZOH-UHFFFAOYSA-N
XLogP3.93
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile (CID 144676187) is 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile is CCOCCCN1CCc2cc(CCNSC(C)(C)C)cc(C#N)c21.
What is the InChIKey of 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
The InChIKey is WEAVHOIDKDQZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-5-24-12-6-10-23-11-8-17-13-16(14-18(15-21)19(17)23)7-9-22-25-20(2,3)4/h13-14,22H,5-12H2,1-4H3.
What are the key properties of 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile?
5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile has a molecular weight of 361.56 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylsulfanylamino)ethyl]-1-(3-ethoxypropyl)-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 144676187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).