N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine

C22H19N5O2 — CID 3729141

IUPACN-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine
SMILESCc1ccc(Cn2cc(C=NNc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1
InChIInChI=1S/C22H19N5O2/c1-16-6-8-17(9-7-16)14-26-15-18(20-4-2-3-5-21(20)26)12-24-25-22-11-10-19(13-23-22)27(28)29/h2-13,15H,14H2,1H3,(H,23,25)
InChIKeyZNZYZSALWDCRJS-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.75
Rot. Bonds6

About N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine

N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine (PubChem CID 3729141) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine
PubChem CID3729141
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine
SMILESCc1ccc(Cn2cc(C=NNc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1
InChIInChI=1S/C22H19N5O2/c1-16-6-8-17(9-7-16)14-26-15-18(20-4-2-3-5-21(20)26)12-24-25-22-11-10-19(13-23-22)27(28)29/h2-13,15H,14H2,1H3,(H,23,25)
InChIKeyZNZYZSALWDCRJS-UHFFFAOYSA-N
XLogP4.75
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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

1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
N-[(1-benzylindol-3-yl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 1049161
N-[(E)-(1-ethylindol-3-yl)methylideneamino]-4-nitroaniline
CID 110506443
N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126103928
N-[(1-benzylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3641081
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
methyl 5-[[3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126396981
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
CID 126218763
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine (CID 3729141) is N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine is Cc1ccc(Cn2cc(C=NNc3ccc([N+](=O)[O-])cn3)c3ccccc32)cc1.
What is the InChIKey of N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is ZNZYZSALWDCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-16-6-8-17(9-7-16)14-26-15-18(20-4-2-3-5-21(20)26)12-24-25-22-11-10-19(13-23-22)27(28)29/h2-13,15H,14H2,1H3,(H,23,25).
What are the key properties of N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine?
N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 385.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 3729141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).