[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone

C22H27N3O — CID 167171045

IUPAC[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H27N3O/c1-14(2)25-13-16(22(26)24-8-3-4-9-24)10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)25/h5-7,10,12,14,16,20,23H,3-4,8-9,11,13H2,1-2H3/t16-,20-/m1/s1
InChIKeyGZDAWCAQQDXCKV-OXQOHEQNSA-N
MW349.48 g/mol
LogP3.44
Rot. Bonds2

About [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone

[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone (PubChem CID 167171045) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
PubChem CID167171045
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C22H27N3O/c1-14(2)25-13-16(22(26)24-8-3-4-9-24)10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)25/h5-7,10,12,14,16,20,23H,3-4,8-9,11,13H2,1-2H3/t16-,20-/m1/s1
InChIKeyGZDAWCAQQDXCKV-OXQOHEQNSA-N
XLogP3.44
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone (CID 167171045) is [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone is CC(C)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GZDAWCAQQDXCKV-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H27N3O/c1-14(2)25-13-16(22(26)24-8-3-4-9-24)10-18-17-6-5-7-19-21(17)15(12-23-19)11-20(18)25/h5-7,10,12,14,16,20,23H,3-4,8-9,11,13H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone?
[(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 349.48 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R)-7-propan-2-yl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 167171045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).