N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide

C19H20N8O4 — CID 25132438

IUPACN-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N/C(N)=N\N)cc3)cc2c1
InChIInChI=1S/C19H20N8O4/c1-10(25-26-19(20)24-21)11-3-5-13(6-4-11)22-18(28)15-8-12-7-14(31-2)9-16(27(29)30)17(12)23-15/h3-9,23H,21H2,1-2H3,(H,22,28)(H3,20,24,26)/b25-10+
InChIKeyXIFUPXIAXGBOCE-KIBLKLHPSA-N
MW424.42 g/mol
LogP1.84
Rot. Bonds6

About N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide

N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide (PubChem CID 25132438) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
PubChem CID25132438
Molecular FormulaC19H20N8O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC NameN-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N/C(N)=N\N)cc3)cc2c1
InChIInChI=1S/C19H20N8O4/c1-10(25-26-19(20)24-21)11-3-5-13(6-4-11)22-18(28)15-8-12-7-14(31-2)9-16(27(29)30)17(12)23-15/h3-9,23H,21H2,1-2H3,(H,22,28)(H3,20,24,26)/b25-10+
InChIKeyXIFUPXIAXGBOCE-KIBLKLHPSA-N
XLogP1.84
TPSA186.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitroso-1H-indole-2-carboxamide
CID 89211804
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CID 91077839
N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
N-[4-[N-(4,5-dihydro-1H-imidazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
CID 74390171
N-[1-(4-methoxyphenyl)ethylideneamino]-3-methyl-4-nitrobenzamide
CID 4667639
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
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CID 6034623
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]-N-(4-methoxyphenyl)benzamide
CID 16959499
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CID 532159

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide (CID 25132438) is N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide is COc1cc([N+](=O)[O-])c2[nH]c(C(=O)Nc3ccc(/C(C)=N/N/C(N)=N\N)cc3)cc2c1.
What is the InChIKey of N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide?
The InChIKey is XIFUPXIAXGBOCE-KIBLKLHPSA-N. The full InChI is InChI=1S/C19H20N8O4/c1-10(25-26-19(20)24-21)11-3-5-13(6-4-11)22-18(28)15-8-12-7-14(31-2)9-16(27(29)30)17(12)23-15/h3-9,23H,21H2,1-2H3,(H,22,28)(H3,20,24,26)/b25-10+.
What are the key properties of N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide?
N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 25132438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).