N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C34H49N3O5S — CID 118284634

About N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 118284634) has the molecular formula C34H49N3O5S and a molecular weight of 611.85 g/mol. Its IUPAC name is N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 118284634
• Molecular Formula: C34H49N3O5S
• Molecular Weight: 611.85 g/mol
• Exact Mass: 611.34
• IUPAC Name: N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: CC(C)(C)Cc1c([S@](=O)C(C)(C)C)[nH]c2cc(OCCCCCNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)ccc12
• InChI: InChI=1S/C34H49N3O5S/c1-33(2,3)21-27-26-15-14-25(20-28(26)36-32(27)43(41)34(4,5)6)42-19-9-7-8-18-35-31(40)24-12-10-23(11-13-24)22-37-29(38)16-17-30(37)39/h14-17,20,23-24,36H,7-13,18-19,21-22H2,1-6H3,(H,35,40)/t23?,24?,43-/m0/s1
• InChIKey: GHFVQIWGNOHWOA-VFWLXXNSSA-N
• XLogP: 6.06
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.85
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 118284634) is N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is CC(C)(C)Cc1c([S@](=O)C(C)(C)C)[nH]c2cc(OCCCCCNC(=O)C3CCC(CN4C(=O)C=CC4=O)CC3)ccc12.

What is the InChIKey of N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is GHFVQIWGNOHWOA-VFWLXXNSSA-N. The full InChI is InChI=1S/C34H49N3O5S/c1-33(2,3)21-27-26-15-14-25(20-28(26)36-32(27)43(41)34(4,5)6)42-19-9-7-8-18-35-31(40)24-12-10-23(11-13-24)22-37-29(38)16-17-30(37)39/h14-17,20,23-24,36H,7-13,18-19,21-22H2,1-6H3,(H,35,40)/t23?,24?,43-/m0/s1.

What are the key properties of N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 611.85 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-[(R)-tert-butylsulfinyl]-3-(2,2-dimethylpropyl)-1H-indol-6-yl]oxy]pentyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118284634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).