iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole

C38H27IN6O4 — CID 159044145

IUPACiodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole
SMILESIc1ccccc1.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1-c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C19H13N3O2.C13H9N3O2.C6H5I/c23-22(24)18-7-4-11-20-19(18)15-8-9-17-14(13-15)10-12-21(17)16-5-2-1-3-6-16;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;7-6-4-2-1-3-5-6/h1-13H;1-8,14H;1-5H
InChIKeyJWLCXJNWIIIDDO-UHFFFAOYSA-N
MW758.58 g/mol
LogP10.03
Rot. Bonds5

About iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole

iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole (PubChem CID 159044145) has the molecular formula C38H27IN6O4 and a molecular weight of 758.58 g/mol. Its IUPAC name is iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole.

Molecular Properties

Compound Nameiodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole
PubChem CID159044145
Molecular FormulaC38H27IN6O4
Molecular Weight758.58 g/mol
Exact Mass758.11
IUPAC Nameiodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole
SMILESIc1ccccc1.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1-c1ccc2c(ccn2-c2ccccc2)c1
InChIInChI=1S/C19H13N3O2.C13H9N3O2.C6H5I/c23-22(24)18-7-4-11-20-19(18)15-8-9-17-14(13-15)10-12-21(17)16-5-2-1-3-6-16;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;7-6-4-2-1-3-5-6/h1-13H;1-8,14H;1-5H
InChIKeyJWLCXJNWIIIDDO-UHFFFAOYSA-N
XLogP10.03
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.58
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

Stk521919
CID 345521
3-{[4-(4-nitrobenzyl)piperazin-1-yl]methyl}-1H-indole
CID 1126295
3-(4-piperazin-1-ylphenyl)-5-pyrazin-2-yl-1H-indole
CID 57402546
3,3'-((2-Nitrophenyl)methylene)bis(1h-indole)
CID 2940777
1-(4-Nitrophenyl)-9H-pyrido[3,4-B]indole
CID 12168693
2-[(4-Nitrophenyl)methyl]-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium chloride
CID 71739921
5-iodo-3-[(5-iodo-1H-indol-3-yl)-(4-nitrophenyl)methyl]-1H-indole
CID 72196556
5-methyl-2-(5-methyl-1H-indol-3-yl)-3-nitroso-1H-indole
CID 102442659
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]hexane-1,6-diamine;hydrochloride
CID 134130210
N,N'-bis[(9-benzylpyrido[3,4-b]indol-1-yl)methyl]propane-1,3-diamine;hydrochloride
CID 134130404
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]hexane-1,6-diamine;hydrochloride
CID 134130416
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134131134

Frequently Asked Questions

What is the IUPAC name of iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole?
The IUPAC name of iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole (CID 159044145) is iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole.
What is the SMILES notation for iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole?
The canonical SMILES for iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole is Ic1ccccc1.O=[N+]([O-])c1cccnc1-c1ccc2[nH]ccc2c1.O=[N+]([O-])c1cccnc1-c1ccc2c(ccn2-c2ccccc2)c1.
What is the InChIKey of iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole?
The InChIKey is JWLCXJNWIIIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2.C13H9N3O2.C6H5I/c23-22(24)18-7-4-11-20-19(18)15-8-9-17-14(13-15)10-12-21(17)16-5-2-1-3-6-16;17-16(18)12-2-1-6-15-13(12)10-3-4-11-9(8-10)5-7-14-11;7-6-4-2-1-3-5-6/h1-13H;1-8,14H;1-5H.
What are the key properties of iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole?
iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole has a molecular weight of 758.58 g/mol, XLogP of 10.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;5-(3-nitro-2-pyridinyl)-1H-indole;5-(3-nitro-2-pyridinyl)-1-phenylindole is sourced from PubChem (CID 159044145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).