[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride

C39H42Cl4N4O4S2 — CID 157282355

IUPAC[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride
SMILESCc1csc2c(O)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN3CCCC3)ccc2[nH]1.Cl.Cl
InChIInChI=1S/C27H28ClN3O3S.C12H12ClNOS.2ClH/c1-16-15-35-26-23(32)12-22-25(24(16)26)18(13-28)14-31(22)27(33)21-11-17-10-19(4-5-20(17)29-21)34-9-8-30-6-2-3-7-30;1-6-5-16-12-9(15)2-8-11(10(6)12)7(3-13)4-14-8;;/h4-5,10-12,15,18,29,32H,2-3,6-9,13-14H2,1H3;2,5,7,14-15H,3-4H2,1H3;2*1H/t18-;7-;;/m11../s1
InChIKeyZFRLCBVWEOLVAR-LPHCPBCPSA-N
MW836.73 g/mol
LogP10.36
Rot. Bonds7

About [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride

[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride (PubChem CID 157282355) has the molecular formula C39H42Cl4N4O4S2 and a molecular weight of 836.73 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride.

Molecular Properties

Compound Name[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride
PubChem CID157282355
Molecular FormulaC39H42Cl4N4O4S2
Molecular Weight836.73 g/mol
Exact Mass834.14
IUPAC Name[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride
SMILESCc1csc2c(O)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN3CCCC3)ccc2[nH]1.Cl.Cl
InChIInChI=1S/C27H28ClN3O3S.C12H12ClNOS.2ClH/c1-16-15-35-26-23(32)12-22-25(24(16)26)18(13-28)14-31(22)27(33)21-11-17-10-19(4-5-20(17)29-21)34-9-8-30-6-2-3-7-30;1-6-5-16-12-9(15)2-8-11(10(6)12)7(3-13)4-14-8;;/h4-5,10-12,15,18,29,32H,2-3,6-9,13-14H2,1H3;2,5,7,14-15H,3-4H2,1H3;2*1H/t18-;7-;;/m11../s1
InChIKeyZFRLCBVWEOLVAR-LPHCPBCPSA-N
XLogP10.36
TPSA101.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.73
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride with MolForge

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Related Compounds

[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[2-[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1H-indol-2-yl]-2-oxoethyl]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] 4-methylpiperazine-1-carboxylate
CID 158861526
[(8R)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 147238256
[4-[[(5S)-5-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-7-methyl-4-oxooctanoyl]amino]phenyl]methyl N-[2-[[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 148566098
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 126492538
[(8R)-8-(chloromethyl)-1-methyl-6-[5-[[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[3-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-2,2-dimethylpropyl]-N-methylcarbamate
CID 158856573
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
N-[2-[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzamide
CID 76778791
[(1S)-3-[5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] (4aS,8aR)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
CID 165174764
5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184696
(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184953
N-[3-[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
CID 123891154

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride?
The IUPAC name of [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride (CID 157282355) is [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride.
What is the SMILES notation for [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride?
The canonical SMILES for [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride is Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3.Cc1csc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN3CCCC3)ccc2[nH]1.Cl.Cl.
What is the InChIKey of [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride?
The InChIKey is ZFRLCBVWEOLVAR-LPHCPBCPSA-N. The full InChI is InChI=1S/C27H28ClN3O3S.C12H12ClNOS.2ClH/c1-16-15-35-26-23(32)12-22-25(24(16)26)18(13-28)14-31(22)27(33)21-11-17-10-19(4-5-20(17)29-21)34-9-8-30-6-2-3-7-30;1-6-5-16-12-9(15)2-8-11(10(6)12)7(3-13)4-14-8;;/h4-5,10-12,15,18,29,32H,2-3,6-9,13-14H2,1H3;2,5,7,14-15H,3-4H2,1H3;2*1H/t18-;7-;;/m11../s1.
What are the key properties of [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride?
[(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride has a molecular weight of 836.73 g/mol, XLogP of 10.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydrothieno[3,2-e]indol-6-yl]-[5-(2-pyrrolidin-1-ylethoxy)-1H-indol-2-yl]methanone;(8S)-8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-ol;dihydrochloride is sourced from PubChem (CID 157282355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).