[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride

C72H77Cl3N10O10S4 — CID 160928629

IUPAC[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride
SMILESCN(CCSSc1ccccn1)C(=O)Cl.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCSSc3ccccn3)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C36H38ClN5O5S2.C27H28ClN3O4.C9H11ClN2OS2/c1-40(2)13-15-46-32-18-23-17-28(39-27(23)19-31(32)45-4)35(43)42-22-24(21-37)34-26-10-6-5-9-25(26)30(20-29(34)42)47-36(44)41(3)14-16-48-49-33-11-7-8-12-38-33;1-30(2)8-9-35-25-11-16-10-21(29-20(16)12-24(25)34-3)27(33)31-15-17(14-28)26-19-7-5-4-6-18(19)23(32)13-22(26)31;1-12(9(10)13)6-7-14-15-8-4-2-3-5-11-8/h5-12,17-20,24,39H,13-16,21-22H2,1-4H3;4-7,10-13,17,29,32H,8-9,14-15H2,1-3H3;2-5H,6-7H2,1H3/t24-;17-;/m11./s1
InChIKeySSYSBCCWTGNTHO-MWWFSOCPSA-N
MW1477.09 g/mol
LogP15.59
Rot. Bonds25

About [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride

[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride (PubChem CID 160928629) has the molecular formula C72H77Cl3N10O10S4 and a molecular weight of 1477.09 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride
PubChem CID160928629
Molecular FormulaC72H77Cl3N10O10S4
Molecular Weight1477.09 g/mol
Exact Mass1474.38
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride
SMILESCN(CCSSc1ccccn1)C(=O)Cl.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCSSc3ccccn3)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C36H38ClN5O5S2.C27H28ClN3O4.C9H11ClN2OS2/c1-40(2)13-15-46-32-18-23-17-28(39-27(23)19-31(32)45-4)35(43)42-22-24(21-37)34-26-10-6-5-9-25(26)30(20-29(34)42)47-36(44)41(3)14-16-48-49-33-11-7-8-12-38-33;1-30(2)8-9-35-25-11-16-10-21(29-20(16)12-24(25)34-3)27(33)31-15-17(14-28)26-19-7-5-4-6-18(19)23(32)13-22(26)31;1-12(9(10)13)6-7-14-15-8-4-2-3-5-11-8/h5-12,17-20,24,39H,13-16,21-22H2,1-4H3;4-7,10-13,17,29,32H,8-9,14-15H2,1-3H3;2-5H,6-7H2,1H3/t24-;17-;/m11./s1
InChIKeySSYSBCCWTGNTHO-MWWFSOCPSA-N
XLogP15.59
TPSA211.46 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.09
LogP ≤ 515.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride with MolForge

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Related Compounds

[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone;methanol;2-methylsulfanylpyridine
CID 144895313
[(1S)-1-(chloromethyl)-9-methyl-5-propan-2-yloxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
CID 178093845
tert-butyl N-[2-[2-[2-[[2-[[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-2-[4-(methylamino)phenyl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 123483906
1-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-4-ethyl-N-formylpiperidine-4-carboxamide
CID 144806959
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
CID 138911394
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
[(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
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
[1-(chloromethyl)-7-[8-[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-6-methoxy-1H-indol-5-yl]oxy]ethyl]-2-thia-8-azaspiro[4.5]decan-3-yl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
CID 123351921
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride (CID 160928629) is [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride is CN(CCSSc1ccccn1)C(=O)Cl.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C.COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OC(=O)N(C)CCSSc3ccccn3)c3ccccc43)cc2cc1OCCN(C)C.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?
The InChIKey is SSYSBCCWTGNTHO-MWWFSOCPSA-N. The full InChI is InChI=1S/C36H38ClN5O5S2.C27H28ClN3O4.C9H11ClN2OS2/c1-40(2)13-15-46-32-18-23-17-28(39-27(23)19-31(32)45-4)35(43)42-22-24(21-37)34-26-10-6-5-9-25(26)30(20-29(34)42)47-36(44)41(3)14-16-48-49-33-11-7-8-12-38-33;1-30(2)8-9-35-25-11-16-10-21(29-20(16)12-24(25)34-3)27(33)31-15-17(14-28)26-19-7-5-4-6-18(19)23(32)13-22(26)31;1-12(9(10)13)6-7-14-15-8-4-2-3-5-11-8/h5-12,17-20,24,39H,13-16,21-22H2,1-4H3;4-7,10-13,17,29,32H,8-9,14-15H2,1-3H3;2-5H,6-7H2,1H3/t24-;17-;/m11./s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride?
[(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride has a molecular weight of 1477.09 g/mol, XLogP of 15.59, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamate;[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone;N-methyl-N-[2-(pyridin-2-yldisulfanyl)ethyl]carbamoyl chloride is sourced from PubChem (CID 160928629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).