[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

C34H36ClN5O12P2 — CID 176910541

IUPAC[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
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCN)c3[nH]c(C(=O)N5CCc6ccccc65)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C34H36ClN5O12P2/c1-47-27-13-19-12-22(37-29(19)32(49-3)31(27)48-2)34(42)40-17-20(16-35)28-21-14-23(33(41)39-10-8-18-6-4-5-7-24(18)39)38-30(21)26(15-25(28)40)51-54(45,46)52-53(43,44)50-11-9-36/h4-7,12-15,20,37-38H,8-11,16-17,36H2,1-3H3,(H,43,44)(H,45,46)/t20-/m1/s1
InChIKeyVCKUHKCQJWZLAV-HXUWFJFHSA-N
MW804.09 g/mol
LogP5.43
Rot. Bonds13

About [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

[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 (PubChem CID 176910541) has the molecular formula C34H36ClN5O12P2 and a molecular weight of 804.09 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176910541
Molecular FormulaC34H36ClN5O12P2
Molecular Weight804.09 g/mol
Exact Mass803.15
IUPAC Name[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
SMILESCOc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCN)c3[nH]c(C(=O)N5CCc6ccccc65)cc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C34H36ClN5O12P2/c1-47-27-13-19-12-22(37-29(19)32(49-3)31(27)48-2)34(42)40-17-20(16-35)28-21-14-23(33(41)39-10-8-18-6-4-5-7-24(18)39)38-30(21)26(15-25(28)40)51-54(45,46)52-53(43,44)50-11-9-36/h4-7,12-15,20,37-38H,8-11,16-17,36H2,1-3H3,(H,43,44)(H,45,46)/t20-/m1/s1
InChIKeyVCKUHKCQJWZLAV-HXUWFJFHSA-N
XLogP5.43
TPSA228.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.09
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 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
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
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
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
[(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)-5-hydroxy-1,2-dihydropyrrolo[3,2-f]quinolin-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 44541632
[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
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
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
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(OP(=O)(O)OP(=O)(O)OCCN)c3[nH]c(C(=O)N5CCc6ccccc65)cc43)[nH]c2c(OC)c1OC.
What is the InChIKey of [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?
The InChIKey is VCKUHKCQJWZLAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H36ClN5O12P2/c1-47-27-13-19-12-22(37-29(19)32(49-3)31(27)48-2)34(42)40-17-20(16-35)28-21-14-23(33(41)39-10-8-18-6-4-5-7-24(18)39)38-30(21)26(15-25(28)40)51-54(45,46)52-53(43,44)50-11-9-36/h4-7,12-15,20,37-38H,8-11,16-17,36H2,1-3H3,(H,43,44)(H,45,46)/t20-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 804.09 g/mol, XLogP of 5.43, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176910541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).