4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C41H51ClN10O7S2 — CID 157419539

About 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 157419539) has the molecular formula C41H51ClN10O7S2 and a molecular weight of 895.51 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 157419539
• Molecular Formula: C41H51ClN10O7S2
• Molecular Weight: 895.51 g/mol
• Exact Mass: 894.31
• IUPAC Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4ccc(C(=O)N5CCCC5)cc4)c3c2C1
• InChI: InChI=1S/C26H32N6O4S.C15H19ClN4O3S/c1-37(35,36)14-4-11-27-25(33)18-7-10-21-20(15-18)22-23(28-16-29-24(22)31-21)30-19-8-5-17(6-9-19)26(34)32-12-2-3-13-32;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/h5-6,8-9,16,18H,2-4,7,10-15H2,1H3,(H,27,33)(H2,28,29,30,31);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: BPFYUEVGEYLQIU-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 241.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.51
LogP ≤ 5	3.86
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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 157419539) is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Cl)c3c2C1.CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Nc4ccc(C(=O)N5CCCC5)cc4)c3c2C1.

What is the InChIKey of 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is BPFYUEVGEYLQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S.C15H19ClN4O3S/c1-37(35,36)14-4-11-27-25(33)18-7-10-21-20(15-18)22-23(28-16-29-24(22)31-21)30-19-8-5-17(6-9-19)26(34)32-12-2-3-13-32;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/h5-6,8-9,16,18H,2-4,7,10-15H2,1H3,(H,27,33)(H2,28,29,30,31);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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 895.51 g/mol, XLogP of 3.86, 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;N-(3-methylsulfonylpropyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 157419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).