4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C23H29N5O5S — CID 118062656

About 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062656) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062656
• Molecular Formula: C23H29N5O5S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)c(OC)c1
• InChI: InChI=1S/C23H29N5O5S/c1-32-15-6-8-18(19(12-15)33-2)28-22-20-16-11-14(23(29)24-9-4-10-34(3,30)31)5-7-17(16)27-21(20)25-13-26-22/h6,8,12-14H,4-5,7,9-11H2,1-3H3,(H,24,29)(H2,25,26,27,28)
• InChIKey: OZMQYFGWPJUFSK-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062656) is 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)c(OC)c1.

What is the InChIKey of 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is OZMQYFGWPJUFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-32-15-6-8-18(19(12-15)33-2)28-22-20-16-11-14(23(29)24-9-4-10-34(3,30)31)5-7-17(16)27-21(20)25-13-26-22/h6,8,12-14H,4-5,7,9-11H2,1-3H3,(H,24,29)(H2,25,26,27,28).

What are the key properties of 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 2.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).