(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate

C22H26N2O2 — CID 58575705

IUPAC(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
InChIInChI=1S/C22H26N2O2/c1-15-7-5-6-8-16(15)13-20(25)26-17-9-10-19-18(14-17)22(2)11-12-23(3)21(22)24(19)4/h5-10,14,21H,11-13H2,1-4H3
InChIKeyOQUQQJJPKAFYPM-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.51
Rot. Bonds3

About (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate

(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate (PubChem CID 58575705) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate
PubChem CID58575705
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
InChIInChI=1S/C22H26N2O2/c1-15-7-5-6-8-16(15)13-20(25)26-17-9-10-19-18(14-17)22(2)11-12-23(3)21(22)24(19)4/h5-10,14,21H,11-13H2,1-4H3
InChIKeyOQUQQJJPKAFYPM-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate?
The IUPAC name of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate (CID 58575705) is (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate.
What is the SMILES notation for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate?
The canonical SMILES for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C.
What is the InChIKey of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate?
The InChIKey is OQUQQJJPKAFYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-7-5-6-8-16(15)13-20(25)26-17-9-10-19-18(14-17)22(2)11-12-23(3)21(22)24(19)4/h5-10,14,21H,11-13H2,1-4H3.
What are the key properties of (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate?
(3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate has a molecular weight of 350.46 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) 2-(2-methylphenyl)acetate is sourced from PubChem (CID 58575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).