[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate

C21H23ClN2O2S2 — CID 175786411

IUPAC[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
SMILESO=C(Oc1cc2c(c3ccccc13)C(CCl)CN2)N1CCC[C@@H]2CSSC[C@H]21
InChIInChI=1S/C21H23ClN2O2S2/c22-9-14-10-23-17-8-19(15-5-1-2-6-16(15)20(14)17)26-21(25)24-7-3-4-13-11-27-28-12-18(13)24/h1-2,5-6,8,13-14,18,23H,3-4,7,9-12H2/t13-,14?,18-/m1/s1
InChIKeySGHOOILEDBOMHT-VZGYSGOJSA-N
MW435.01 g/mol
LogP5.56
Rot. Bonds2

About [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate

[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate (PubChem CID 175786411) has the molecular formula C21H23ClN2O2S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Name[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
PubChem CID175786411
Molecular FormulaC21H23ClN2O2S2
Molecular Weight435.01 g/mol
Exact Mass434.09
IUPAC Name[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate
SMILESO=C(Oc1cc2c(c3ccccc13)C(CCl)CN2)N1CCC[C@@H]2CSSC[C@H]21
InChIInChI=1S/C21H23ClN2O2S2/c22-9-14-10-23-17-8-19(15-5-1-2-6-16(15)20(14)17)26-21(25)24-7-3-4-13-11-27-28-12-18(13)24/h1-2,5-6,8,13-14,18,23H,3-4,7,9-12H2/t13-,14?,18-/m1/s1
InChIKeySGHOOILEDBOMHT-VZGYSGOJSA-N
XLogP5.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole
CID 77423433
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
CID 122577546
[(1S)-1-(chloromethyl)-8-(2-oxopropyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] acetate
CID 157260371
(4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylic acid
CID 172767635
[(1S)-1-(chloromethyl)-3-[hydroxy-(5-methoxy-1H-indol-2-yl)methyl]-1,2-dihydrobenzo[e]indol-5-yl] (4aS,9aR)-4-[(2R)-2-amino-3-hydroxypropanoyl]-3,4a,5,8,9,9a-hexahydro-2H-dithiepino[4,5-b]pyrazine-1-carboxylate
CID 174296227
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 80572891
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine
CID 11300260
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl (1S)-1-(chloromethyl)-7-hydroxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10522627
[8-(chloromethyl)-1-methyl-7,8-dihydro-6H-thieno[3,2-e]indol-4-yl] acetate
CID 122529719

Frequently Asked Questions

What is the IUPAC name of [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The IUPAC name of [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate (CID 175786411) is [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate is O=C(Oc1cc2c(c3ccccc13)C(CCl)CN2)N1CCC[C@@H]2CSSC[C@H]21.
What is the InChIKey of [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
The InChIKey is SGHOOILEDBOMHT-VZGYSGOJSA-N. The full InChI is InChI=1S/C21H23ClN2O2S2/c22-9-14-10-23-17-8-19(15-5-1-2-6-16(15)20(14)17)26-21(25)24-7-3-4-13-11-27-28-12-18(13)24/h1-2,5-6,8,13-14,18,23H,3-4,7,9-12H2/t13-,14?,18-/m1/s1.
What are the key properties of [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate?
[1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate has a molecular weight of 435.01 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] (4aS,8aS)-3,4,4a,5,8,8a-hexahydro-2H-dithiino[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 175786411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).