(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole

C23H26ClNOS — CID 172703596

IUPAC(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole
SMILESCc1c(C(C)(C)C)sc2c(OCc3ccccc3)cc3c(c12)[C@@H](CCl)CN3
InChIInChI=1S/C23H26ClNOS/c1-14-19-20-16(11-24)12-25-17(20)10-18(21(19)27-22(14)23(2,3)4)26-13-15-8-6-5-7-9-15/h5-10,16,25H,11-13H2,1-4H3/t16-/m0/s1
InChIKeyDHDLWLHQGASMNX-INIZCTEOSA-N
MW399.99 g/mol
LogP6.83
Rot. Bonds4

About (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole

(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole (PubChem CID 172703596) has the molecular formula C23H26ClNOS and a molecular weight of 399.99 g/mol. Its IUPAC name is (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole.

Molecular Properties

Compound Name(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole
PubChem CID172703596
Molecular FormulaC23H26ClNOS
Molecular Weight399.99 g/mol
Exact Mass399.14
IUPAC Name(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole
SMILESCc1c(C(C)(C)C)sc2c(OCc3ccccc3)cc3c(c12)[C@@H](CCl)CN3
InChIInChI=1S/C23H26ClNOS/c1-14-19-20-16(11-24)12-25-17(20)10-18(21(19)27-22(14)23(2,3)4)26-13-15-8-6-5-7-9-15/h5-10,16,25H,11-13H2,1-4H3/t16-/m0/s1
InChIKeyDHDLWLHQGASMNX-INIZCTEOSA-N
XLogP6.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
CID 77423433
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
[(8S)-6-[3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] acetate;3-[(8S)-4-bis(phenylmethoxy)phosphoryloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid;bis(tert-butyl (8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylate);tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydrothieno[3,2-e]indole-6-carboxylate;[(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate;dibenzyl [(8S)-6-(3-carbonochloridoylbicyclo[1.1.1]pentane-1-carbonyl)-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] phosphate;dibenzyl [(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] phosphate;3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 161366818
8-chloro-4-methyl-2-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 165370307
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
(8S)-8-(chloromethyl)-1,6-dimethyl-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole
CID 144891951
2-(aziridin-2-yl)-3-methyl-4-phenylmethoxypyridine
CID 163646322
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
(8S)-8-(chloromethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 22872751
4-benzyl-7-methoxy-3-methyl-8-phenylmethoxy-1,2,3,5-tetrahydro-1,4-benzodiazepine
CID 175944059
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
5-ethenyl-4-methyl-6-phenylmethoxy-2,3-dihydro-1H-indole
CID 143450740

Frequently Asked Questions

What is the IUPAC name of (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole?
The IUPAC name of (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole (CID 172703596) is (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole.
What is the SMILES notation for (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole?
The canonical SMILES for (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole is Cc1c(C(C)(C)C)sc2c(OCc3ccccc3)cc3c(c12)[C@@H](CCl)CN3.
What is the InChIKey of (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole?
The InChIKey is DHDLWLHQGASMNX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClNOS/c1-14-19-20-16(11-24)12-25-17(20)10-18(21(19)27-22(14)23(2,3)4)26-13-15-8-6-5-7-9-15/h5-10,16,25H,11-13H2,1-4H3/t16-/m0/s1.
What are the key properties of (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole?
(8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole has a molecular weight of 399.99 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-tert-butyl-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-6H-thieno[3,2-e]indole is sourced from PubChem (CID 172703596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).