[(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

C43H44ClN5O6S — CID 158861526

IUPAC[(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
SMILESCc1csc2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4cc(CC(=O)OC(C)(C)C)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C43H44ClN5O6S/c1-24-23-56-40-36(54-42(53)48-12-10-47(5)11-13-48)20-34-39(38(24)40)29(21-44)22-49(34)41(52)33-19-28-14-25(6-8-31(28)46-33)16-35(50)32-18-27-15-26(7-9-30(27)45-32)17-37(51)55-43(2,3)4/h6-9,14-15,18-20,23,29,45-46H,10-13,16-17,21-22H2,1-5H3/t29-/m0/s1
InChIKeyJASHRRZFGVYUGK-LJAQVGFWSA-N
MW794.37 g/mol
LogP8.21
Rot. Bonds8

About [(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

[(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 (PubChem CID 158861526) has the molecular formula C43H44ClN5O6S and a molecular weight of 794.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158861526
Molecular FormulaC43H44ClN5O6S
Molecular Weight794.37 g/mol
Exact Mass793.27
IUPAC Name[(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
SMILESCc1csc2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4cc(CC(=O)OC(C)(C)C)ccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C43H44ClN5O6S/c1-24-23-56-40-36(54-42(53)48-12-10-47(5)11-13-48)20-34-39(38(24)40)29(21-44)22-49(34)41(52)33-19-28-14-25(6-8-31(28)46-33)16-35(50)32-18-27-15-26(7-9-30(27)45-32)17-37(51)55-43(2,3)4/h6-9,14-15,18-20,23,29,45-46H,10-13,16-17,21-22H2,1-5H3/t29-/m0/s1
InChIKeyJASHRRZFGVYUGK-LJAQVGFWSA-N
XLogP8.21
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.37
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
1-O-[[4-[[(2R,5S)-2-(5-amino-5-oxopentyl)-5-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl] 4-O-[(8S)-8-(chloromethyl)-6-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1-methyl-7,8-dihydrothieno[3,2-e]indol-4-yl] piperazine-1,4-dicarboxylate
CID 147468860
[1-(chloromethyl)-3-[5-[2-(1H-indol-2-yl)-2-oxoethyl]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 158467285
2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydrothieno[3,2-e]indole-6-carboxylic acid
CID 122529730
[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 126648107
[(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
[3-[5-[3-[2-[5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-2-oxopropyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] acetate
CID 157300450
[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 58480696
methyl (8S)-8-(chloromethyl)-6-[5-(isoquinoline-3-carbonylamino)-1H-indole-2-carbonyl]-4-(4-methylpiperazine-1-carbonyl)oxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
CID 10819240
[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314514
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1csc2c(OC(=O)N3CCN(C)CC3)cc3c(c12)[C@@H](CCl)CN3C(=O)c1cc2cc(CC(=O)c3cc4cc(CC(=O)OC(C)(C)C)ccc4[nH]3)ccc2[nH]1.
What is the InChIKey of [(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?
The InChIKey is JASHRRZFGVYUGK-LJAQVGFWSA-N. The full InChI is InChI=1S/C43H44ClN5O6S/c1-24-23-56-40-36(54-42(53)48-12-10-47(5)11-13-48)20-34-39(38(24)40)29(21-44)22-49(34)41(52)33-19-28-14-25(6-8-31(28)46-33)16-35(50)32-18-27-15-26(7-9-30(27)45-32)17-37(51)55-43(2,3)4/h6-9,14-15,18-20,23,29,45-46H,10-13,16-17,21-22H2,1-5H3/t29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 794.37 g/mol, XLogP of 8.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158861526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).