tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate

C22H21NO4S — CID 123537664

IUPACtert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)N2CCc3c2cc(O)c2ccccc32)s1
InChIInChI=1S/C22H21NO4S/c1-22(2,3)27-21(26)19-9-8-18(28-19)20(25)23-11-10-14-13-6-4-5-7-15(13)17(24)12-16(14)23/h4-9,12,24H,10-11H2,1-3H3
InChIKeyOPIAOFOEHNVFQB-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate

tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate (PubChem CID 123537664) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
PubChem CID123537664
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nametert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)N2CCc3c2cc(O)c2ccccc32)s1
InChIInChI=1S/C22H21NO4S/c1-22(2,3)27-21(26)19-9-8-18(28-19)20(25)23-11-10-14-13-6-4-5-7-15(13)17(24)12-16(14)23/h4-9,12,24H,10-11H2,1-3H3
InChIKeyOPIAOFOEHNVFQB-UHFFFAOYSA-N
XLogP4.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-(5-methyl-1H-pyrrol-2-yl)methanone
CID 138457795
tert-butyl (2S)-2,6-dihydroxy-2,3-dihydro-1H-benzo[f]quinoline-4-carboxylate
CID 15344807
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
(1-ethyl-3,3-dimethylcyclobutyl)-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457673
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-[(1-methylpiperidin-4-yl)methoxy]-1H-indol-2-yl]methanone
CID 71170206
(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)-[5-(2-hydroxyethoxy)-6-methoxy-1H-indol-2-yl]methanone
CID 144807026
tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
CID 82379361
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
(4-amino-2,3-dihydroindol-1-yl)-(4,5-dimethylthiophen-2-yl)methanone
CID 65237157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate (CID 123537664) is tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(C(=O)N2CCc3c2cc(O)c2ccccc32)s1.
What is the InChIKey of tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate?
The InChIKey is OPIAOFOEHNVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-22(2,3)27-21(26)19-9-8-18(28-19)20(25)23-11-10-14-13-6-4-5-7-15(13)17(24)12-16(14)23/h4-9,12,24H,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate?
tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl)thiophene-2-carboxylate is sourced from PubChem (CID 123537664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).