1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone

C20H22N2O — CID 58159520

IUPAC1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2C(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-14-8-9-18-16(10-14)17-12-21(2)13-19(17)22(18)20(23)11-15-6-4-3-5-7-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyISPPLNIDIILWFP-HKUYNNGSSA-N
MW306.41 g/mol
LogP2.98
Rot. Bonds2

About 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone

1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone (PubChem CID 58159520) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone
PubChem CID58159520
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone
SMILESCc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2C(=O)Cc1ccccc1
InChIInChI=1S/C20H22N2O/c1-14-8-9-18-16(10-14)17-12-21(2)13-19(17)22(18)20(23)11-15-6-4-3-5-7-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyISPPLNIDIILWFP-HKUYNNGSSA-N
XLogP2.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone (CID 58159520) is 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone is Cc1ccc2c(c1)[C@@H]1CN(C)C[C@@H]1N2C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone?
The InChIKey is ISPPLNIDIILWFP-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H22N2O/c1-14-8-9-18-16(10-14)17-12-21(2)13-19(17)22(18)20(23)11-15-6-4-3-5-7-15/h3-10,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone?
1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone has a molecular weight of 306.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bR)-2,7-dimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indol-4-yl]-2-phenylethanone is sourced from PubChem (CID 58159520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).