methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

C29H34ClN5O15P2 — CID 129308558

IUPACmethyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CON)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
InChIInChI=1S/C29H34ClN5O15P2/c1-43-21-8-14-7-17(33-24(14)27(45-3)26(21)44-2)28(37)35-12-15(11-30)23-16-9-18(29(38)46-4)34-25(16)20(10-19(23)35)49-52(41,42)50-51(39,40)48-6-5-32-22(36)13-47-31/h7-10,15,33-34H,5-6,11-13,31H2,1-4H3,(H,32,36)(H,39,40)(H,41,42)/t15-/m1/s1
InChIKeyVOYIHMMTAZVEHE-OAHLLOKOSA-N
MW790.01 g/mol
LogP3.06
Rot. Bonds16

About methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate

methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (PubChem CID 129308558) has the molecular formula C29H34ClN5O15P2 and a molecular weight of 790.01 g/mol. Its IUPAC name is methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
PubChem CID129308558
Molecular FormulaC29H34ClN5O15P2
Molecular Weight790.01 g/mol
Exact Mass789.12
IUPAC Namemethyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
SMILESCOC(=O)c1cc2c3c(cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CON)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl
InChIInChI=1S/C29H34ClN5O15P2/c1-43-21-8-14-7-17(33-24(14)27(45-3)26(21)44-2)28(37)35-12-15(11-30)23-16-9-18(29(38)46-4)34-25(16)20(10-19(23)35)49-52(41,42)50-51(39,40)48-6-5-32-22(36)13-47-31/h7-10,15,33-34H,5-6,11-13,31H2,1-4H3,(H,32,36)(H,39,40)(H,41,42)/t15-/m1/s1
InChIKeyVOYIHMMTAZVEHE-OAHLLOKOSA-N
XLogP3.06
TPSA272.52 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.01
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate with MolForge

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Related Compounds

[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl] [(8S)-8-(chloromethyl)-2-(5,6-dimethoxy-2,3-dihydroindole-1-carbonyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] hydrogen phosphate
CID 176910543
[2-aminoethoxy(hydroxy)phosphoryl] [(8S)-8-(chloromethyl)-2-(2,3-dihydroindole-1-carbonyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] hydrogen phosphate
CID 176910541
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 (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
tert-butyl N-[2-[2-[[[1-(chloromethyl)-3-(5,6,7-trimethoxy-4-propyl-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]carbamate
CID 123820182
methyl (8S)-8-(chloromethyl)-6-[5,7-dimethoxy-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1H-indole-2-carbonyl]-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 73292349
methyl 8-(hydroxymethyl)-4-nitro-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10577983
[(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
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
methyl 4-hydroxy-8-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 3176
CID 21030644
CID 21030644
[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 methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The IUPAC name of methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate (CID 129308558) is methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate.
What is the SMILES notation for methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The canonical SMILES for methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is COC(=O)c1cc2c3c(cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CON)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl.
What is the InChIKey of methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
The InChIKey is VOYIHMMTAZVEHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H34ClN5O15P2/c1-43-21-8-14-7-17(33-24(14)27(45-3)26(21)44-2)28(37)35-12-15(11-30)23-16-9-18(29(38)46-4)34-25(16)20(10-19(23)35)49-52(41,42)50-51(39,40)48-6-5-32-22(36)13-47-31/h7-10,15,33-34H,5-6,11-13,31H2,1-4H3,(H,32,36)(H,39,40)(H,41,42)/t15-/m1/s1.
What are the key properties of methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate?
methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate has a molecular weight of 790.01 g/mol, XLogP of 3.06, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-4-[[2-[(2-aminooxyacetyl)amino]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-8-(chloromethyl)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate is sourced from PubChem (CID 129308558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).