tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane

C19H24ClNO4S — CID 145158563

IUPACtert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)CCN2C(=O)OC(C)(C)C.CCl
InChIInChI=1S/C18H21NO4S.CH3Cl/c1-10-9-24-16-14(22-11(2)20)8-13-12(15(10)16)6-7-19(13)17(21)23-18(3,4)5;1-2/h8-9H,6-7H2,1-5H3;1H3
InChIKeyCQPVMQHBHNLDEH-UHFFFAOYSA-N
MW397.92 g/mol
LogP5.29
Rot. Bonds1

About tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane

tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane (PubChem CID 145158563) has the molecular formula C19H24ClNO4S and a molecular weight of 397.92 g/mol. Its IUPAC name is tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane.

Molecular Properties

Compound Nametert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
PubChem CID145158563
Molecular FormulaC19H24ClNO4S
Molecular Weight397.92 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane
SMILESCC(=O)Oc1cc2c(c3c(C)csc13)CCN2C(=O)OC(C)(C)C.CCl
InChIInChI=1S/C18H21NO4S.CH3Cl/c1-10-9-24-16-14(22-11(2)20)8-13-12(15(10)16)6-7-19(13)17(21)23-18(3,4)5;1-2/h8-9H,6-7H2,1-5H3;1H3
InChIKeyCQPVMQHBHNLDEH-UHFFFAOYSA-N
XLogP5.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate
CID 145158651
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
[(8S)-6-[4-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[2.1.1]hexane-2-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate
CID 163652321
tert-butyl 5-(4-bromo-2,5-dimethylphenoxy)-4-methyl-2,3-dihydroindole-1-carboxylate
CID 152598702
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
4-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxylic acid
CID 82379361
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719
tert-butyl 2-acetyl-5,6-dihydrofuro[3,2-b]pyrrole-4-carboxylate
CID 82382571
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
2-[6-methyl-4-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 139488999

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane?
The IUPAC name of tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane (CID 145158563) is tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane.
What is the SMILES notation for tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane?
The canonical SMILES for tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane is CC(=O)Oc1cc2c(c3c(C)csc13)CCN2C(=O)OC(C)(C)C.CCl.
What is the InChIKey of tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane?
The InChIKey is CQPVMQHBHNLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S.CH3Cl/c1-10-9-24-16-14(22-11(2)20)8-13-12(15(10)16)6-7-19(13)17(21)23-18(3,4)5;1-2/h8-9H,6-7H2,1-5H3;1H3.
What are the key properties of tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane?
tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane has a molecular weight of 397.92 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyloxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;chloromethane is sourced from PubChem (CID 145158563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).