methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate

C25H35NO5 — CID 134857867

IUPACmethyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCCOCCOCC(=O)[C@@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]2(C)C(C)=C1C(=O)OC
InChIInChI=1S/C25H35NO5/c1-5-30-13-14-31-17-21(27)20-15-22-25(3,18(2)23(20)24(28)29-4)11-12-26(22)16-19-9-7-6-8-10-19/h6-10,20,22H,5,11-17H2,1-4H3/t20-,22-,25+/m0/s1
InChIKeyIAVACILDRQDPEB-UWDQQESISA-N
MW429.56 g/mol
LogP3.40
Rot. Bonds10

About methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate

methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (PubChem CID 134857867) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
PubChem CID134857867
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Namemethyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCCOCCOCC(=O)[C@@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]2(C)C(C)=C1C(=O)OC
InChIInChI=1S/C25H35NO5/c1-5-30-13-14-31-17-21(27)20-15-22-25(3,18(2)23(20)24(28)29-4)11-12-26(22)16-19-9-7-6-8-10-19/h6-10,20,22H,5,11-17H2,1-4H3/t20-,22-,25+/m0/s1
InChIKeyIAVACILDRQDPEB-UWDQQESISA-N
XLogP3.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate with MolForge

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Related Compounds

methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134834857
methyl (3aR,6R,7aS)-1-benzyl-3a,4-dimethyl-6-[(2R)-oxiran-2-yl]-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
CID 134834858

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (CID 134857867) is methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate.
What is the SMILES notation for methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is CCOCCOCC(=O)[C@@H]1C[C@@H]2N(Cc3ccccc3)CC[C@]2(C)C(C)=C1C(=O)OC.
What is the InChIKey of methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The InChIKey is IAVACILDRQDPEB-UWDQQESISA-N. The full InChI is InChI=1S/C25H35NO5/c1-5-30-13-14-31-17-21(27)20-15-22-25(3,18(2)23(20)24(28)29-4)11-12-26(22)16-19-9-7-6-8-10-19/h6-10,20,22H,5,11-17H2,1-4H3/t20-,22-,25+/m0/s1.
What are the key properties of methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aS)-1-benzyl-6-[2-(2-ethoxyethoxy)acetyl]-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is sourced from PubChem (CID 134857867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).