4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C37H45ClFN9O7S2 — CID 160580880

About 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 160580880) has the molecular formula C37H45ClFN9O7S2 and a molecular weight of 846.41 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 160580880
• Molecular Formula: C37H45ClFN9O7S2
• Molecular Weight: 846.41 g/mol
• Exact Mass: 845.26
• IUPAC Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1cc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)ccc1F.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1
• InChI: InChI=1S/C22H26FN5O4S.C15H19ClN4O3S/c1-32-18-11-14(5-6-16(18)23)27-20-19-15-10-13(22(29)24-8-3-9-33(2,30)31)4-7-17(15)28-21(19)26-12-25-20;1-24(22,23)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,29)(H2,25,26,27,28);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: RBTNJOHZHLVMBI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 230.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.41
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 160580880) is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

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

The canonical SMILES for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1cc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)ccc1F.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.

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

The InChIKey is RBTNJOHZHLVMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S.C15H19ClN4O3S/c1-32-18-11-14(5-6-16(18)23)27-20-19-15-10-13(22(29)24-8-3-9-33(2,30)31)4-7-17(15)28-21(19)26-12-25-20;1-24(22,23)6-2-5-17-15(21)9-3-4-11-10(7-9)12-13(16)18-8-19-14(12)20-11/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,24,29)(H2,25,26,27,28);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20).

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

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 846.41 g/mol, XLogP of 3.77, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(4-fluoro-3-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 160580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).