N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide

C47H47N11O6 — CID 91077839

IUPACN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3cc(C)cc([N+](=O)[O-])c3[nH]2)cc1.COc1cc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C27H27N5O3.C20H20N6O3/c1-17(31-32-18(2)28)20-9-11-22(12-10-20)29-27(33)24-13-21-14-25(34-3)26(15-23(21)30-24)35-16-19-7-5-4-6-8-19;1-11-8-15-10-17(23-19(15)18(9-11)26(28)29)20(27)22-16-6-4-14(5-7-16)12(2)24-25-13(3)21/h4-15,30H,16H2,1-3H3,(H2,28,32)(H,29,33);4-10,23H,1-3H3,(H2,21,25)(H,22,27)/b31-17-;24-12-
InChIKeyWOXXYHYLENLZSS-CYAHYNGRSA-N
MW861.96 g/mol
LogP8.85
Rot. Bonds13

About N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide

N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide (PubChem CID 91077839) has the molecular formula C47H47N11O6 and a molecular weight of 861.96 g/mol. Its IUPAC name is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide
PubChem CID91077839
Molecular FormulaC47H47N11O6
Molecular Weight861.96 g/mol
Exact Mass861.37
IUPAC NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3cc(C)cc([N+](=O)[O-])c3[nH]2)cc1.COc1cc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2cc1OCc1ccccc1
InChIInChI=1S/C27H27N5O3.C20H20N6O3/c1-17(31-32-18(2)28)20-9-11-22(12-10-20)29-27(33)24-13-21-14-25(34-3)26(15-23(21)30-24)35-16-19-7-5-4-6-8-19;1-11-8-15-10-17(23-19(15)18(9-11)26(28)29)20(27)22-16-6-4-14(5-7-16)12(2)24-25-13(3)21/h4-15,30H,16H2,1-3H3,(H2,28,32)(H,29,33);4-10,23H,1-3H3,(H2,21,25)(H,22,27)/b31-17-;24-12-
InChIKeyWOXXYHYLENLZSS-CYAHYNGRSA-N
XLogP8.85
TPSA252.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.96
LogP ≤ 58.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide with MolForge

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Related Compounds

6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
N-[4-[(E)-N-[[(Z)-C-aminocarbonohydrazonoyl]amino]-C-methylcarbonimidoyl]phenyl]-5-methoxy-7-nitro-1H-indole-2-carboxamide
CID 25132438
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide
CID 91235599
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
N-(3-chloro-4-methoxyphenyl)-6-phenylmethoxy-1H-indole-2-carboxamide
CID 112521484
2-[(4-methoxy-2-nitro-5-phenylmethoxyphenyl)methylideneamino]guanidine
CID 168591750
3-acetamido-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6039924
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide (CID 91077839) is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide is CC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3cc(C)cc([N+](=O)[O-])c3[nH]2)cc1.COc1cc2cc(C(=O)Nc3ccc(/C(C)=N\N=C(C)N)cc3)[nH]c2cc1OCc1ccccc1.
What is the InChIKey of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide?
The InChIKey is WOXXYHYLENLZSS-CYAHYNGRSA-N. The full InChI is InChI=1S/C27H27N5O3.C20H20N6O3/c1-17(31-32-18(2)28)20-9-11-22(12-10-20)29-27(33)24-13-21-14-25(34-3)26(15-23(21)30-24)35-16-19-7-5-4-6-8-19;1-11-8-15-10-17(23-19(15)18(9-11)26(28)29)20(27)22-16-6-4-14(5-7-16)12(2)24-25-13(3)21/h4-15,30H,16H2,1-3H3,(H2,28,32)(H,29,33);4-10,23H,1-3H3,(H2,21,25)(H,22,27)/b31-17-;24-12-.
What are the key properties of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide?
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide has a molecular weight of 861.96 g/mol, XLogP of 8.85, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-6-phenylmethoxy-1H-indole-2-carboxamide;N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methyl-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 91077839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).