N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline

C22H17N5O5 — CID 137062422

IUPACN-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESCOc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(-c3ccccc3)[nH]c12
InChIInChI=1S/C22H17N5O5/c1-32-20-9-5-8-16-17(21(24-22(16)20)14-6-3-2-4-7-14)13-23-25-18-11-10-15(26(28)29)12-19(18)27(30)31/h2-13,24-25H,1H3/b23-13+
InChIKeyKJYTVQZATFBEIM-YDZHTSKRSA-N
MW431.41 g/mol
LogP5.11
Rot. Bonds7

About N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 137062422) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID137062422
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC NameN-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline
SMILESCOc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(-c3ccccc3)[nH]c12
InChIInChI=1S/C22H17N5O5/c1-32-20-9-5-8-16-17(21(24-22(16)20)14-6-3-2-4-7-14)13-23-25-18-11-10-15(26(28)29)12-19(18)27(30)31/h2-13,24-25H,1H3/b23-13+
InChIKeyKJYTVQZATFBEIM-YDZHTSKRSA-N
XLogP5.11
TPSA135.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
5-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 137074553
2,4-dinitro-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6282029
2,4-dinitro-N-[(2,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 5139236
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-(2-methoxyphenyl)-4-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135851258
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992
N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-4-methylbenzamide
CID 137029695
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
N-[4-[(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]phenyl]acetamide
CID 137029716
2-[(2Z)-2-benzylidenehydrazinyl]-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 6037118
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135821570

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline (CID 137062422) is N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline is COc1cccc2c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(-c3ccccc3)[nH]c12.
What is the InChIKey of N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is KJYTVQZATFBEIM-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-32-20-9-5-8-16-17(21(24-22(16)20)14-6-3-2-4-7-14)13-23-25-18-11-10-15(26(28)29)12-19(18)27(30)31/h2-13,24-25H,1H3/b23-13+.
What are the key properties of N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline?
N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 431.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 137062422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).