methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate

C27H29ClINO5S — CID 122669182

About methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate

methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate (PubChem CID 122669182) has the molecular formula C27H29ClINO5S and a molecular weight of 641.96 g/mol. Its IUPAC name is methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
• PubChem CID: 122669182
• Molecular Formula: C27H29ClINO5S
• Molecular Weight: 641.96 g/mol
• Exact Mass: 641.05
• IUPAC Name: methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(I)cc4CCC23)CC1
• InChI: InChI=1S/C27H29ClINO5S/c1-35-26(32)18-4-2-17(3-5-18)25(31)30-15-14-27(36(33,34)22-10-7-20(28)8-11-22)23-12-9-21(29)16-19(23)6-13-24(27)30/h7-12,16-18,24H,2-6,13-15H2,1H3
• InChIKey: YSNPUMGWYUKSGE-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate (CID 122669182) is methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CCC3(S(=O)(=O)c4ccc(Cl)cc4)c4ccc(I)cc4CCC23)CC1.

What is the InChIKey of methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?

The InChIKey is YSNPUMGWYUKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClINO5S/c1-35-26(32)18-4-2-17(3-5-18)25(31)30-15-14-27(36(33,34)22-10-7-20(28)8-11-22)23-12-9-21(29)16-19(23)6-13-24(27)30/h7-12,16-18,24H,2-6,13-15H2,1H3.

What are the key properties of methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate?

methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 641.96 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[9b-(4-chlorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122669182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).