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

C20H25NO3 — CID 134834857

IUPACmethyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1C=O
InChIInChI=1S/C20H25NO3/c1-14-18(19(23)24-3)16(13-22)11-17-20(14,2)9-10-21(17)12-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3/t16-,17-,20+/m0/s1
InChIKeyVDHXZBZKXKQCKH-ABSDTBQOSA-N
MW327.42 g/mol
LogP2.98
Rot. Bonds4

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

methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (PubChem CID 134834857) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
PubChem CID134834857
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1C=O
InChIInChI=1S/C20H25NO3/c1-14-18(19(23)24-3)16(13-22)11-17-20(14,2)9-10-21(17)12-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3/t16-,17-,20+/m0/s1
InChIKeyVDHXZBZKXKQCKH-ABSDTBQOSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Methyl 1-ethyl-5a-phenyl-1,2,4,5,5a,6,8a,8b-octahydropyrrolo[3,2,1-hi]indole-7-carboxylate
CID 371325
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
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
Methyl 4-[benzyl(methyl)amino]cyclohexene-1-carboxylate
CID 15496371
Methyl 8-benzyl-8-azabicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 20382169
methyl (2E,8S)-11-ethyl-2-ethylidene-7-(2-methylphenyl)-4-azatricyclo[5.2.2.04,8]undec-10-ene-10-carboxylate
CID 169256095
methyl 2-[(3R,7aR)-1-benzyl-2,3,5,6,7,7a-hexahydroindol-3-yl]acetate
CID 10493386
Ethyl 2-(1-benzyl-5-phenylpyrrolidin-3-yl)acetate
CID 12070395
Ethyl 2-(1-benzyl-5-propylpyrrolidin-3-yl)acetate
CID 12070397
Ethyl 2-(1-benzyl-2-pentylpyrrolidin-3-yl)acetate
CID 15881546
2-Benzyl-1-tert-butyl-1,3,3a,4,5,6-hexahydroisoindole-4-carboxylic acid
CID 67655522
methyl (8aR)-7-oxo-5-phenyl-2,3,8,8a-tetrahydro-1H-indolizine-6-carboxylate
CID 101481103

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The IUPAC name of methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate (CID 134834857) is methyl (3aR,6R,7aS)-1-benzyl-6-formyl-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-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The canonical SMILES for methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is COC(=O)C1=C(C)[C@@]2(C)CCN(Cc3ccccc3)[C@H]2C[C@H]1C=O.
What is the InChIKey of methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
The InChIKey is VDHXZBZKXKQCKH-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-18(19(23)24-3)16(13-22)11-17-20(14,2)9-10-21(17)12-15-7-5-4-6-8-15/h4-8,13,16-17H,9-12H2,1-3H3/t16-,17-,20+/m0/s1.
What are the key properties of methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate?
methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6R,7aS)-1-benzyl-6-formyl-3a,4-dimethyl-3,6,7,7a-tetrahydro-2H-indole-5-carboxylate is sourced from PubChem (CID 134834857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).