methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate

C11H17NO2 — CID 135069770

IUPACmethyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCCC2=NCC[C@@H]21
InChIInChI=1S/C11H17NO2/c1-14-11(13)7-8-3-2-4-10-9(8)5-6-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUTWBEGFJCRAOAH-RKDXNWHRSA-N
MW195.26 g/mol
LogP1.81
Rot. Bonds2

About methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate

methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate (PubChem CID 135069770) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate
PubChem CID135069770
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCCC2=NCC[C@@H]21
InChIInChI=1S/C11H17NO2/c1-14-11(13)7-8-3-2-4-10-9(8)5-6-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyUTWBEGFJCRAOAH-RKDXNWHRSA-N
XLogP1.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate (CID 135069770) is methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate is COC(=O)C[C@H]1CCCC2=NCC[C@@H]21.
What is the InChIKey of methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate?
The InChIKey is UTWBEGFJCRAOAH-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17NO2/c1-14-11(13)7-8-3-2-4-10-9(8)5-6-12-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate?
methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate has a molecular weight of 195.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate is sourced from PubChem (CID 135069770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).