2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile

C21H26BrN3 — CID 15096709

IUPAC2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCCCN1C[C@H](CC#N)C[C@@H]2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21
InChIInChI=1S/C21H26BrN3/c1-3-7-25-12-13(5-6-23)8-15-16-9-14(22)10-19-21(16)17(11-20(15)25)18(4-2)24-19/h9-10,13,15,20,24H,3-5,7-8,11-12H2,1-2H3/t13-,15-,20-/m1/s1
InChIKeyOCYBUMRGISPNBD-WAWZGNHOSA-N
MW400.36 g/mol
LogP5.15
Rot. Bonds4

About 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile

2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (PubChem CID 15096709) has the molecular formula C21H26BrN3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
PubChem CID15096709
Molecular FormulaC21H26BrN3
Molecular Weight400.36 g/mol
Exact Mass399.13
IUPAC Name2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile
SMILESCCCN1C[C@H](CC#N)C[C@@H]2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21
InChIInChI=1S/C21H26BrN3/c1-3-7-25-12-13(5-6-23)8-15-16-9-14(22)10-19-21(16)17(11-20(15)25)18(4-2)24-19/h9-10,13,15,20,24H,3-5,7-8,11-12H2,1-2H3/t13-,15-,20-/m1/s1
InChIKeyOCYBUMRGISPNBD-WAWZGNHOSA-N
XLogP5.15
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The IUPAC name of 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile (CID 15096709) is 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile.
What is the SMILES notation for 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The canonical SMILES for 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is CCCN1C[C@H](CC#N)C[C@@H]2c3cc(Br)cc4[nH]c(CC)c(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
The InChIKey is OCYBUMRGISPNBD-WAWZGNHOSA-N. The full InChI is InChI=1S/C21H26BrN3/c1-3-7-25-12-13(5-6-23)8-15-16-9-14(22)10-19-21(16)17(11-20(15)25)18(4-2)24-19/h9-10,13,15,20,24H,3-5,7-8,11-12H2,1-2H3/t13-,15-,20-/m1/s1.
What are the key properties of 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile?
2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile has a molecular weight of 400.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S,10aR)-2-bromo-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetonitrile is sourced from PubChem (CID 15096709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).