1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate

C21H27NO4S — CID 174568433

IUPAC1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.CCOC=O
InChIInChI=1S/C18H21NO2S.C3H6O2/c1-18(2,3)15-8-10-16(11-9-15)22(20,21)19-13-12-14-6-4-5-7-17(14)19;1-2-5-3-4/h4-11H,12-13H2,1-3H3;3H,2H2,1H3
InChIKeySIGKCRBXTQUXMO-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate

1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate (PubChem CID 174568433) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate
PubChem CID174568433
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.CCOC=O
InChIInChI=1S/C18H21NO2S.C3H6O2/c1-18(2,3)15-8-10-16(11-9-15)22(20,21)19-13-12-14-6-4-5-7-17(14)19;1-2-5-3-4/h4-11H,12-13H2,1-3H3;3H,2H2,1H3
InChIKeySIGKCRBXTQUXMO-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 1013636
1-[4-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]phenyl]sulfonyl-2,3-dihydroindole
CID 91670097
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 11567186
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzenesulfonamide
CID 134034304
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
1-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole
CID 4806090
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499
1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea
CID 17139329
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 43106392
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
1-(4-pyridin-4-ylphenyl)sulfonyl-2,3-dihydroindole
CID 110454424

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate (CID 174568433) is 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate is CC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.CCOC=O.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate?
The InChIKey is SIGKCRBXTQUXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S.C3H6O2/c1-18(2,3)15-8-10-16(11-9-15)22(20,21)19-13-12-14-6-4-5-7-17(14)19;1-2-5-3-4/h4-11H,12-13H2,1-3H3;3H,2H2,1H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate?
1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate has a molecular weight of 389.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole;ethyl formate is sourced from PubChem (CID 174568433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).