2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate

C27H28BrN4O12PS — CID 54753792

IUPAC2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
SMILESCOc1cc2cc(C(=O)N3CC(CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H28BrN4O12PS/c1-41-22-9-14-8-19(30-24(14)26(43-3)25(22)42-2)27(33)31-13-15(12-28)23-17-5-4-16(10-18(17)20(32(34)35)11-21(23)31)46(39,40)29-6-7-44-45(36,37)38/h4-5,8-11,15,29-30H,6-7,12-13H2,1-3H3,(H2,36,37,38)
InChIKeySSDTVEAQALBQFQ-UHFFFAOYSA-N
MW743.48 g/mol
LogP3.78
Rot. Bonds12

About 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate

2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate (PubChem CID 54753792) has the molecular formula C27H28BrN4O12PS and a molecular weight of 743.48 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
PubChem CID54753792
Molecular FormulaC27H28BrN4O12PS
Molecular Weight743.48 g/mol
Exact Mass742.03
IUPAC Name2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
SMILESCOc1cc2cc(C(=O)N3CC(CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC
InChIInChI=1S/C27H28BrN4O12PS/c1-41-22-9-14-8-19(30-24(14)26(43-3)25(22)42-2)27(33)31-13-15(12-28)23-17-5-4-16(10-18(17)20(32(34)35)11-21(23)31)46(39,40)29-6-7-44-45(36,37)38/h4-5,8-11,15,29-30H,6-7,12-13H2,1-3H3,(H2,36,37,38)
InChIKeySSDTVEAQALBQFQ-UHFFFAOYSA-N
XLogP3.78
TPSA219.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.48
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-[[1-(hydroxymethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl phosphate
CID 57342366
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
[5-amino-1-(chloromethyl)-7-methylsulfonyl-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 11512252
2-[[1-(chloromethyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-5-nitro-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
CID 46185226
1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
CID 42602104
methyl (1R,2R,8S)-8-(bromomethyl)-1,4-dihydroxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
CID 3076084
[(1S)-1-butyl-5-methoxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 170391443
[8-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 10746552
[(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)-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
CID 59303208
CID 59303208
methyl (2R,8S)-8-(bromomethyl)-2-methyl-1-oxo-4-(piperidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 10394967

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate (CID 54753792) is 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate is COc1cc2cc(C(=O)N3CC(CBr)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)[nH]c2c(OC)c1OC.
What is the InChIKey of 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate?
The InChIKey is SSDTVEAQALBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN4O12PS/c1-41-22-9-14-8-19(30-24(14)26(43-3)25(22)42-2)27(33)31-13-15(12-28)23-17-5-4-16(10-18(17)20(32(34)35)11-21(23)31)46(39,40)29-6-7-44-45(36,37)38/h4-5,8-11,15,29-30H,6-7,12-13H2,1-3H3,(H2,36,37,38).
What are the key properties of 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate?
2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate has a molecular weight of 743.48 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)-5-nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 54753792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).