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

C37H47ClN4O15P2 — CID 123820182

IUPACtert-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
SMILESCCCc1c(OC)c(OC)c(OC)c2[nH]c(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CONC(=O)OC(C)(C)C)c3ccccc43)cc12
InChIInChI=1S/C37H47ClN4O15P2/c1-8-11-24-25-16-26(40-31(25)33(51-6)34(52-7)32(24)50-5)35(44)42-19-21(18-38)30-23-13-10-9-12-22(23)28(17-27(30)42)56-59(48,49)57-58(46,47)54-15-14-39-29(43)20-53-41-36(45)55-37(2,3)4/h9-10,12-13,16-17,21,40H,8,11,14-15,18-20H2,1-7H3,(H,39,43)(H,41,45)(H,46,47)(H,48,49)
InChIKeyHGVLMMGULRGMLD-UHFFFAOYSA-N
MW885.20 g/mol
LogP6.47
Rot. Bonds18

About 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

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 (PubChem CID 123820182) has the molecular formula C37H47ClN4O15P2 and a molecular weight of 885.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123820182
Molecular FormulaC37H47ClN4O15P2
Molecular Weight885.20 g/mol
Exact Mass884.22
IUPAC Nametert-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
SMILESCCCc1c(OC)c(OC)c(OC)c2[nH]c(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CONC(=O)OC(C)(C)C)c3ccccc43)cc12
InChIInChI=1S/C37H47ClN4O15P2/c1-8-11-24-25-16-26(40-31(25)33(51-6)34(52-7)32(24)50-5)35(44)42-19-21(18-38)30-23-13-10-9-12-22(23)28(17-27(30)42)56-59(48,49)57-58(46,47)54-15-14-39-29(43)20-53-41-36(45)55-37(2,3)4/h9-10,12-13,16-17,21,40H,8,11,14-15,18-20H2,1-7H3,(H,39,43)(H,41,45)(H,46,47)(H,48,49)
InChIKeyHGVLMMGULRGMLD-UHFFFAOYSA-N
XLogP6.47
TPSA242.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.20
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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 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 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-[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
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
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
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
[(1S)-1-(chloromethyl)-3-[5-(2-oxopropyl)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 158700625
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-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(OC)c(OC)c(OC)c2[nH]c(C(=O)N3CC(CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCNC(=O)CONC(=O)OC(C)(C)C)c3ccccc43)cc12.
What is the InChIKey of 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?
The InChIKey is HGVLMMGULRGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN4O15P2/c1-8-11-24-25-16-26(40-31(25)33(51-6)34(52-7)32(24)50-5)35(44)42-19-21(18-38)30-23-13-10-9-12-22(23)28(17-27(30)42)56-59(48,49)57-58(46,47)54-15-14-39-29(43)20-53-41-36(45)55-37(2,3)4/h9-10,12-13,16-17,21,40H,8,11,14-15,18-20H2,1-7H3,(H,39,43)(H,41,45)(H,46,47)(H,48,49).
What are the key properties of 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?
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 has a molecular weight of 885.20 g/mol, XLogP of 6.47, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123820182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).