ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate

C28H43N3O4S — CID 11157941

About ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate

ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate (PubChem CID 11157941) has the molecular formula C28H43N3O4S and a molecular weight of 517.74 g/mol. Its IUPAC name is ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate
• PubChem CID: 11157941
• Molecular Formula: C28H43N3O4S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.30
• IUPAC Name: ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate
• SMILES: CCCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(CC3CC3C(=O)OCC)[C@H]2C1
• InChI: InChI=1S/C28H43N3O4S/c1-5-7-13-29-27(36)30-21-10-11-28(20-8-9-23(33-3)24(16-20)34-4)12-14-31(25(28)17-21)18-19-15-22(19)26(32)35-6-2/h8-9,16,19,21-22,25H,5-7,10-15,17-18H2,1-4H3,(H2,29,30,36)/t19?,21-,22?,25+,28+/m1/s1
• InChIKey: CMCIUMZLXUISTL-UAPBDEKISA-N
• XLogP: 4.03
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate (CID 11157941) is ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate is CCCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(CC3CC3C(=O)OCC)[C@H]2C1.

What is the InChIKey of ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate?

The InChIKey is CMCIUMZLXUISTL-UAPBDEKISA-N. The full InChI is InChI=1S/C28H43N3O4S/c1-5-7-13-29-27(36)30-21-10-11-28(20-8-9-23(33-3)24(16-20)34-4)12-14-31(25(28)17-21)18-19-15-22(19)26(32)35-6-2/h8-9,16,19,21-22,25H,5-7,10-15,17-18H2,1-4H3,(H2,29,30,36)/t19?,21-,22?,25+,28+/m1/s1.

What are the key properties of ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate?

ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate has a molecular weight of 517.74 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 11157941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).