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

C41H52ClN9O7S2 — CID 160680338

About 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 160680338) has the molecular formula C41H52ClN9O7S2 and a molecular weight of 882.51 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 160680338
• Molecular Formula: C41H52ClN9O7S2
• Molecular Weight: 882.51 g/mol
• Exact Mass: 881.31
• IUPAC Name: 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-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(Nc4ccccc4OC4CCCC4)c3c2C1
• InChI: InChI=1S/C26H33N5O4S.C15H19ClN4O3S/c1-36(33,34)14-6-13-27-26(32)17-11-12-20-19(15-17)23-24(30-20)28-16-29-25(23)31-21-9-4-5-10-22(21)35-18-7-2-3-8-18;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/h4-5,9-10,16-18H,2-3,6-8,11-15H2,1H3,(H,27,32)(H2,28,29,30,31);8-9H,2-7H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: ROBFPXGQGNCHRM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 230.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.51
LogP ≤ 5	4.95
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-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 160680338) is 4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-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(Nc4ccccc4OC4CCCC4)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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is ROBFPXGQGNCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S.C15H19ClN4O3S/c1-36(33,34)14-6-13-27-26(32)17-11-12-20-19(15-17)23-24(30-20)28-16-29-25(23)31-21-9-4-5-10-22(21)35-18-7-2-3-8-18;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/h4-5,9-10,16-18H,2-3,6-8,11-15H2,1H3,(H,27,32)(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;4-(2-cyclopentyloxyanilino)-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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 882.51 g/mol, XLogP of 4.95, 14 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-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 160680338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).