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

C29H35ClN5O10PS — CID 46185226

IUPAC2-[[1-(chloromethyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-5-nitro-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
SMILESCN1CCN(CCOc2ccc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2)CC1
InChIInChI=1S/C29H35ClN5O10PS/c1-32-9-11-33(12-10-32)13-15-44-22-4-2-20(3-5-22)29(36)34-19-21(18-30)28-24-7-6-23(16-25(24)26(35(37)38)17-27(28)34)47(42,43)31-8-14-45-46(39,40)41/h2-7,16-17,21,31H,8-15,18-19H2,1H3,(H2,39,40,41)
InChIKeyIZKAIRGMRHPZJU-UHFFFAOYSA-N
MW712.12 g/mol
LogP2.74
Rot. Bonds13

About 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

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 (PubChem CID 46185226) has the molecular formula C29H35ClN5O10PS and a molecular weight of 712.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-(chloromethyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-5-nitro-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
PubChem CID46185226
Molecular FormulaC29H35ClN5O10PS
Molecular Weight712.12 g/mol
Exact Mass711.15
IUPAC Name2-[[1-(chloromethyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]-5-nitro-1,2-dihydrobenzo[e]indol-7-yl]sulfonylamino]ethyl dihydrogen phosphate
SMILESCN1CCN(CCOc2ccc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2)CC1
InChIInChI=1S/C29H35ClN5O10PS/c1-32-9-11-33(12-10-32)13-15-44-22-4-2-20(3-5-22)29(36)34-19-21(18-30)28-24-7-6-23(16-25(24)26(35(37)38)17-27(28)34)47(42,43)31-8-14-45-46(39,40)41/h2-7,16-17,21,31H,8-15,18-19H2,1H3,(H2,39,40,41)
InChIKeyIZKAIRGMRHPZJU-UHFFFAOYSA-N
XLogP2.74
TPSA192.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.12
LogP ≤ 52.74
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCOc2ccc(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCOP(=O)(O)O)ccc43)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is IZKAIRGMRHPZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN5O10PS/c1-32-9-11-33(12-10-32)13-15-44-22-4-2-20(3-5-22)29(36)34-19-21(18-30)28-24-7-6-23(16-25(24)26(35(37)38)17-27(28)34)47(42,43)31-8-14-45-46(39,40)41/h2-7,16-17,21,31H,8-15,18-19H2,1H3,(H2,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 712.12 g/mol, XLogP of 2.74, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46185226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).