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

C22H19N5O2 — CID 126103928

IUPACN-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cccc(Cn2cc(/C=N\Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C22H19N5O2/c1-16-6-4-7-17(12-16)14-26-15-18(19-8-2-3-9-20(19)26)13-24-25-22-21(27(28)29)10-5-11-23-22/h2-13,15H,14H2,1H3,(H,23,25)/b24-13-
InChIKeyMRDBZODBLHMQSG-CFRMEGHHSA-N
MW385.43 g/mol
LogP4.75
Rot. Bonds6

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

N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126103928) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID126103928
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC NameN-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cccc(Cn2cc(/C=N\Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1
InChIInChI=1S/C22H19N5O2/c1-16-6-4-7-17(12-16)14-26-15-18(19-8-2-3-9-20(19)26)13-24-25-22-21(27(28)29)10-5-11-23-22/h2-13,15H,14H2,1H3,(H,23,25)/b24-13-
InChIKeyMRDBZODBLHMQSG-CFRMEGHHSA-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': '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

2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]acetamide
CID 6053928
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2-[3-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126106352
2-(2-nitrophenyl)-N-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 3954599
N-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-5-nitropyridin-2-amine
CID 3729141
N-[(Z)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126072265
1-ethyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 3515922
2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
3,5-dibromo-4-methoxy-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 3734601
2-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]isoindole-1,3-dione
CID 126004324
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126101162
N-[(E)-[1-(naphthalen-2-ylmethyl)indol-3-yl]methylideneamino]-2,4-dinitroaniline
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine (CID 126103928) is N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine is Cc1cccc(Cn2cc(/C=N\Nc3ncccc3[N+](=O)[O-])c3ccccc32)c1.
What is the InChIKey of N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is MRDBZODBLHMQSG-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-16-6-4-7-17(12-16)14-26-15-18(19-8-2-3-9-20(19)26)13-24-25-22-21(27(28)29)10-5-11-23-22/h2-13,15H,14H2,1H3,(H,23,25)/b24-13-.
What are the key properties of N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
N-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-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-[(Z)-[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126103928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).