methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate

C24H21N5O6S — CID 70112485

About methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate

methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate (PubChem CID 70112485) has the molecular formula C24H21N5O6S and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate
• PubChem CID: 70112485
• Molecular Formula: C24H21N5O6S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.12
• IUPAC Name: methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate
• SMILES: COC(=O)c1cccc2[nH]c(C(=O)N(C)C)c(C(=O)c3ccc(CNc4ccncc4[N+](=O)[O-])s3)c12
• InChI: InChI=1S/C24H21N5O6S/c1-28(2)23(31)21-20(19-14(24(32)35-3)5-4-6-16(19)27-21)22(30)18-8-7-13(36-18)11-26-15-9-10-25-12-17(15)29(33)34/h4-10,12,27H,11H2,1-3H3,(H,25,26)
• InChIKey: KKVNPAYZYUAWSZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 147.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate?

The IUPAC name of methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate (CID 70112485) is methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate.

What is the SMILES notation for methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate?

The canonical SMILES for methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(=O)N(C)C)c(C(=O)c3ccc(CNc4ccncc4[N+](=O)[O-])s3)c12.

What is the InChIKey of methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate?

The InChIKey is KKVNPAYZYUAWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O6S/c1-28(2)23(31)21-20(19-14(24(32)35-3)5-4-6-16(19)27-21)22(30)18-8-7-13(36-18)11-26-15-9-10-25-12-17(15)29(33)34/h4-10,12,27H,11H2,1-3H3,(H,25,26).

What are the key properties of methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate?

methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 70112485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).