N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide

C20H21N5O3S — CID 91235599

IUPACN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3ccc(S(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C20H21N5O3S/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(29(3,27)28)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12-
InChIKeyVOHLKOOKZYPFJI-MSXFZWOLSA-N
MW411.49 g/mol
LogP2.92
Rot. Bonds5

About N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide

N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide (PubChem CID 91235599) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide
PubChem CID91235599
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide
SMILESCC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3ccc(S(C)(=O)=O)cc3[nH]2)cc1
InChIInChI=1S/C20H21N5O3S/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(29(3,27)28)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12-
InChIKeyVOHLKOOKZYPFJI-MSXFZWOLSA-N
XLogP2.92
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methoxy-1H-indole-2-carboxamide
CID 172935644
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-(ethylamino)-1H-indole-2-carboxamide
CID 91510178
N-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methyl-1H-indole-2-carboxamide
CID 123184653
6-acetamido-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 172973075
7-amino-N-[4-[(E)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-1H-indole-2-carboxamide
CID 172922337
N-(4-acetylphenyl)-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-1H-indole-2-carboxamide
CID 123401277
6-acetamido-N-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide
CID 74391164
[2-[[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]carbamoyl]-1H-indol-7-yl]-iodosyl-oxoazanium
CID 177365095
N-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-nitroso-1H-indole-2-carboxamide
CID 89211992
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 91225385
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
N-[4-(methylsulfamoyl)phenyl]-1H-indole-2-carboxamide
CID 9188386

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide (CID 91235599) is N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide is CC(N)=N/N=C(/C)c1ccc(NC(=O)c2cc3ccc(S(C)(=O)=O)cc3[nH]2)cc1.
What is the InChIKey of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide?
The InChIKey is VOHLKOOKZYPFJI-MSXFZWOLSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12(24-25-13(2)21)14-4-7-16(8-5-14)22-20(26)19-10-15-6-9-17(29(3,27)28)11-18(15)23-19/h4-11,23H,1-3H3,(H2,21,25)(H,22,26)/b24-12-.
What are the key properties of N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide?
N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-methylsulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 91235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).