1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea

C49H42Cl2N10O13S2 — CID 42602104

IUPAC1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1
InChIInChI=1S/C49H42Cl2N10O13S2/c50-21-27-23-58(43-19-41(60(67)68)35-17-31(3-5-33(35)45(27)43)75(71,72)52-9-11-62)47(64)39-15-25-13-29(1-7-37(25)56-39)54-49(66)55-30-2-8-38-26(14-30)16-40(57-38)48(65)59-24-28(22-51)46-34-6-4-32(76(73,74)53-10-12-63)18-36(34)42(61(69)70)20-44(46)59/h1-8,13-20,27-28,52-53,56-57,62-63H,9-12,21-24H2,(H2,54,55,66)
InChIKeyWOMSIJOIANQMMY-UHFFFAOYSA-N
MW1113.97 g/mol
LogP6.92
Rot. Bonds16

About 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea

1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea (PubChem CID 42602104) has the molecular formula C49H42Cl2N10O13S2 and a molecular weight of 1113.97 g/mol. Its IUPAC name is 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
PubChem CID42602104
Molecular FormulaC49H42Cl2N10O13S2
Molecular Weight1113.97 g/mol
Exact Mass1112.18
IUPAC Name1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea
SMILESO=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1
InChIInChI=1S/C49H42Cl2N10O13S2/c50-21-27-23-58(43-19-41(60(67)68)35-17-31(3-5-33(35)45(27)43)75(71,72)52-9-11-62)47(64)39-15-25-13-29(1-7-37(25)56-39)54-49(66)55-30-2-8-38-26(14-30)16-40(57-38)48(65)59-24-28(22-51)46-34-6-4-32(76(73,74)53-10-12-63)18-36(34)42(61(69)70)20-44(46)59/h1-8,13-20,27-28,52-53,56-57,62-63H,9-12,21-24H2,(H2,54,55,66)
InChIKeyWOMSIJOIANQMMY-UHFFFAOYSA-N
XLogP6.92
TPSA332.41 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.97
LogP ≤ 56.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 59303208
CID 59303208
CID 59725619
CID 59725619
5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184696
(1S)-5-amino-1-(chloromethyl)-N-(2-hydroxyethyl)-3-[5-(2-morpholin-4-ylethoxy)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-7-sulfonamide
CID 46184953
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
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
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
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
CID 11548090
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 11757356
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea?
The IUPAC name of 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) is 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea.
What is the SMILES notation for 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea?
The canonical SMILES for 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea is O=C(Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(S(=O)(=O)NCCO)ccc43)cc2c1.
What is the InChIKey of 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea?
The InChIKey is WOMSIJOIANQMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42Cl2N10O13S2/c50-21-27-23-58(43-19-41(60(67)68)35-17-31(3-5-33(35)45(27)43)75(71,72)52-9-11-62)47(64)39-15-25-13-29(1-7-37(25)56-39)54-49(66)55-30-2-8-38-26(14-30)16-40(57-38)48(65)59-24-28(22-51)46-34-6-4-32(76(73,74)53-10-12-63)18-36(34)42(61(69)70)20-44(46)59/h1-8,13-20,27-28,52-53,56-57,62-63H,9-12,21-24H2,(H2,54,55,66).
What are the key properties of 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea?
1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea has a molecular weight of 1113.97 g/mol, XLogP of 6.92, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[1-(chloromethyl)-7-(2-hydroxyethylsulfamoyl)-5-nitro-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]urea is sourced from PubChem (CID 42602104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).