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

C24H21N5O6S — CID 18993199

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

methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate (PubChem CID 18993199) has the molecular formula C24H21N5O6S and a molecular weight of 507.53 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate
• PubChem CID: 18993199
• Molecular Formula: C24H21N5O6S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.12
• IUPAC Name: methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate
• SMILES: COC(=O)c1cccc2c1c(C(=O)c1ccc(CNc3ccncc3[N+](=O)[O-])s1)cn2C(=O)N(C)C
• InChI: InChI=1S/C24H21N5O6S/c1-27(2)24(32)28-13-16(21-15(23(31)35-3)5-4-6-18(21)28)22(30)20-8-7-14(36-20)11-26-17-9-10-25-12-19(17)29(33)34/h4-10,12-13H,11H2,1-3H3,(H,25,26)
• InChIKey: BTUHPNDPZVDQCW-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 136.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate (CID 18993199) is methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate.

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

The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(CNc3ccncc3[N+](=O)[O-])s1)cn2C(=O)N(C)C.

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

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

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

methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate has a molecular weight of 507.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(dimethylcarbamoyl)-3-[5-[[(3-nitro-4-pyridinyl)amino]methyl]thiophene-2-carbonyl]indole-4-carboxylate is sourced from PubChem (CID 18993199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).