S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate

C41H44BrN3O6SSi — CID 10581268

IUPACS-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
SMILESCOc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)c(C(=O)Sc5ccc6ccccc6c5)c43)[nH]c2c(OC)c1OC
InChIInChI=1S/C41H44BrN3O6SSi/c1-22-32(40(47)52-27-15-14-23-12-10-11-13-24(23)16-27)34-33-26(20-42)21-45(29(33)19-30(36(34)43-22)51-53(8,9)41(2,3)4)39(46)28-17-25-18-31(48-5)37(49-6)38(50-7)35(25)44-28/h10-19,26,43-44H,20-21H2,1-9H3
InChIKeyKSKUQNQRULLNRN-UHFFFAOYSA-N
MW814.88 g/mol
LogP10.59
Rot. Bonds9

About S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate

S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate (PubChem CID 10581268) has the molecular formula C41H44BrN3O6SSi and a molecular weight of 814.88 g/mol. Its IUPAC name is S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate.

Molecular Properties

Compound NameS-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
PubChem CID10581268
Molecular FormulaC41H44BrN3O6SSi
Molecular Weight814.88 g/mol
Exact Mass813.19
IUPAC NameS-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
SMILESCOc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)c(C(=O)Sc5ccc6ccccc6c5)c43)[nH]c2c(OC)c1OC
InChIInChI=1S/C41H44BrN3O6SSi/c1-22-32(40(47)52-27-15-14-23-12-10-11-13-24(23)16-27)34-33-26(20-42)21-45(29(33)19-30(36(34)43-22)51-53(8,9)41(2,3)4)39(46)28-17-25-18-31(48-5)37(49-6)38(50-7)35(25)44-28/h10-19,26,43-44H,20-21H2,1-9H3
InChIKeyKSKUQNQRULLNRN-UHFFFAOYSA-N
XLogP10.59
TPSA105.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.88
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate with MolForge

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Related Compounds

S-pyridin-4-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate
CID 10509372
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552
[(1S)-1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxy]-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 138716539
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
[8-(chloromethyl)-4-hydroxy-2-methyl-1-(4-methylpiperazin-4-ium-1-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone chloride
CID 10699235
methyl (8S)-8-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 138716542
methyl (1R,2R,8S)-8-(bromomethyl)-1,4-dihydroxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 3076084
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394967
methyl (8S)-8-ethyl-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 71001695
[5-(2-aminoethylamino)-1-(chloromethyl)-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10305945

Frequently Asked Questions

What is the IUPAC name of S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?
The IUPAC name of S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate (CID 10581268) is S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate.
What is the SMILES notation for S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?
The canonical SMILES for S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate is COc1cc2cc(C(=O)N3CC(CBr)c4c3cc(O[Si](C)(C)C(C)(C)C)c3[nH]c(C)c(C(=O)Sc5ccc6ccccc6c5)c43)[nH]c2c(OC)c1OC.
What is the InChIKey of S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?
The InChIKey is KSKUQNQRULLNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44BrN3O6SSi/c1-22-32(40(47)52-27-15-14-23-12-10-11-13-24(23)16-27)34-33-26(20-42)21-45(29(33)19-30(36(34)43-22)51-53(8,9)41(2,3)4)39(46)28-17-25-18-31(48-5)37(49-6)38(50-7)35(25)44-28/h10-19,26,43-44H,20-21H2,1-9H3.
What are the key properties of S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate?
S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate has a molecular weight of 814.88 g/mol, XLogP of 10.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-2-yl 8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carbothioate is sourced from PubChem (CID 10581268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).