methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate

C16H19NO4 — CID 12955042

IUPACmethyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)c2ccccc2N2CCC[C@@H]21
InChIInChI=1S/C16H19NO4/c1-20-14(18)10-16(15(19)21-2)11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3/t13-,16-/m1/s1
InChIKeyCKAXMVUHESELDA-CZUORRHYSA-N
MW289.33 g/mol
LogP1.64
Rot. Bonds3

About methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate

methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate (PubChem CID 12955042) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate
PubChem CID12955042
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate
SMILESCOC(=O)C[C@@]1(C(=O)OC)c2ccccc2N2CCC[C@@H]21
InChIInChI=1S/C16H19NO4/c1-20-14(18)10-16(15(19)21-2)11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3/t13-,16-/m1/s1
InChIKeyCKAXMVUHESELDA-CZUORRHYSA-N
XLogP1.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate?
The IUPAC name of methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate (CID 12955042) is methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate.
What is the SMILES notation for methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate?
The canonical SMILES for methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate is COC(=O)C[C@@]1(C(=O)OC)c2ccccc2N2CCC[C@@H]21.
What is the InChIKey of methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate?
The InChIKey is CKAXMVUHESELDA-CZUORRHYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-14(18)10-16(15(19)21-2)11-6-3-4-7-12(11)17-9-5-8-13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate?
methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R)-4-(2-methoxy-2-oxoethyl)-1,2,3,3a-tetrahydropyrrolo[1,2-a]indole-4-carboxylate is sourced from PubChem (CID 12955042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).