[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

C44H55ClN6O19P2 — CID 176910543

IUPAC[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
SMILESCOc1cc2c(cc1OC)N(C(=O)c1cc3c4c(cc(OP(=O)(O)OP(=O)(O)OCCOCCOCCOCCNC(=O)CON)c3[nH]1)N(C(=O)c1cc3cc(OC)c(OC)c(OC)c3[nH]1)C[C@H]4CCl)CC2
InChIInChI=1S/C44H55ClN6O19P2/c1-59-33-17-25-6-8-50(31(25)20-34(33)60-2)43(53)30-19-28-38-27(22-45)23-51(44(54)29-16-26-18-36(61-3)41(62-4)42(63-5)39(26)48-29)32(38)21-35(40(28)49-30)69-72(57,58)70-71(55,56)68-15-14-66-13-12-65-11-10-64-9-7-47-37(52)24-67-46/h16-21,27,48-49H,6-15,22-24,46H2,1-5H3,(H,47,52)(H,55,56)(H,57,58)/t27-/m1/s1
InChIKeySFAFMEUPJUGXCV-HHHXNRCGSA-N
MW1069.35 g/mol
LogP4.55
Rot. Bonds27

About [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

[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 (PubChem CID 176910543) has the molecular formula C44H55ClN6O19P2 and a molecular weight of 1069.35 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176910543
Molecular FormulaC44H55ClN6O19P2
Molecular Weight1069.35 g/mol
Exact Mass1068.27
IUPAC Name[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
SMILESCOc1cc2c(cc1OC)N(C(=O)c1cc3c4c(cc(OP(=O)(O)OP(=O)(O)OCCOCCOCCOCCNC(=O)CON)c3[nH]1)N(C(=O)c1cc3cc(OC)c(OC)c(OC)c3[nH]1)C[C@H]4CCl)CC2
InChIInChI=1S/C44H55ClN6O19P2/c1-59-33-17-25-6-8-50(31(25)20-34(33)60-2)43(53)30-19-28-38-27(22-45)23-51(44(54)29-16-26-18-36(61-3)41(62-4)42(63-5)39(26)48-29)32(38)21-35(40(28)49-30)69-72(57,58)70-71(55,56)68-15-14-66-13-12-65-11-10-64-9-7-47-37(52)24-67-46/h16-21,27,48-49H,6-15,22-24,46H2,1-5H3,(H,47,52)(H,55,56)(H,57,58)/t27-/m1/s1
InChIKeySFAFMEUPJUGXCV-HHHXNRCGSA-N
XLogP4.55
TPSA312.68 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.35
LogP ≤ 54.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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 [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 with MolForge

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Related Compounds

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
[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
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 (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
[(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
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2c(cc1OC)N(C(=O)c1cc3c4c(cc(OP(=O)(O)OP(=O)(O)OCCOCCOCCOCCNC(=O)CON)c3[nH]1)N(C(=O)c1cc3cc(OC)c(OC)c(OC)c3[nH]1)C[C@H]4CCl)CC2.
What is the InChIKey of [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?
The InChIKey is SFAFMEUPJUGXCV-HHHXNRCGSA-N. The full InChI is InChI=1S/C44H55ClN6O19P2/c1-59-33-17-25-6-8-50(31(25)20-34(33)60-2)43(53)30-19-28-38-27(22-45)23-51(44(54)29-16-26-18-36(61-3)41(62-4)42(63-5)39(26)48-29)32(38)21-35(40(28)49-30)69-72(57,58)70-71(55,56)68-15-14-66-13-12-65-11-10-64-9-7-47-37(52)24-67-46/h16-21,27,48-49H,6-15,22-24,46H2,1-5H3,(H,47,52)(H,55,56)(H,57,58)/t27-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1069.35 g/mol, XLogP of 4.55, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176910543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).