N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide

C38H28N10O14S2 — CID 155541736

IUPACN'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide
SMILESCc1ccc(C(c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)cc1
InChIInChI=1S/C38H28N10O14S2/c1-20-2-4-21(5-3-20)36(28-18-39-30-10-6-22(14-26(28)30)37(49)41-43-63(59,60)34-12-8-24(45(51)52)16-32(34)47(55)56)29-19-40-31-11-7-23(15-27(29)31)38(50)42-44-64(61,62)35-13-9-25(46(53)54)17-33(35)48(57)58/h2-19,36,39-40,43-44H,1H3,(H,41,49)(H,42,50)
InChIKeyISOXQDJRTFFLOQ-UHFFFAOYSA-N
MW912.83 g/mol
LogP5.02
Rot. Bonds15

About N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide

N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide (PubChem CID 155541736) has the molecular formula C38H28N10O14S2 and a molecular weight of 912.83 g/mol. Its IUPAC name is N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide
PubChem CID155541736
Molecular FormulaC38H28N10O14S2
Molecular Weight912.83 g/mol
Exact Mass912.12
IUPAC NameN'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide
SMILESCc1ccc(C(c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)cc1
InChIInChI=1S/C38H28N10O14S2/c1-20-2-4-21(5-3-20)36(28-18-39-30-10-6-22(14-26(28)30)37(49)41-43-63(59,60)34-12-8-24(45(51)52)16-32(34)47(55)56)29-19-40-31-11-7-23(15-27(29)31)38(50)42-44-64(61,62)35-13-9-25(46(53)54)17-33(35)48(57)58/h2-19,36,39-40,43-44H,1H3,(H,41,49)(H,42,50)
InChIKeyISOXQDJRTFFLOQ-UHFFFAOYSA-N
XLogP5.02
TPSA354.68 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500912.83
LogP ≤ 55.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide?
The IUPAC name of N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide (CID 155541736) is N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide.
What is the SMILES notation for N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide?
The canonical SMILES for N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide is Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)c2c[nH]c3ccc(C(=O)NNS(=O)(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc23)cc1.
What is the InChIKey of N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide?
The InChIKey is ISOXQDJRTFFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N10O14S2/c1-20-2-4-21(5-3-20)36(28-18-39-30-10-6-22(14-26(28)30)37(49)41-43-63(59,60)34-12-8-24(45(51)52)16-32(34)47(55)56)29-19-40-31-11-7-23(15-27(29)31)38(50)42-44-64(61,62)35-13-9-25(46(53)54)17-33(35)48(57)58/h2-19,36,39-40,43-44H,1H3,(H,41,49)(H,42,50).
What are the key properties of N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide?
N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide has a molecular weight of 912.83 g/mol, XLogP of 5.02, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-dinitrophenyl)sulfonyl-3-[[5-[[(2,4-dinitrophenyl)sulfonylamino]carbamoyl]-1H-indol-3-yl]-(4-methylphenyl)methyl]-1H-indole-5-carbohydrazide is sourced from PubChem (CID 155541736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).