2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide

C17H18N4O — CID 88662681

IUPAC2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
SMILESN#CN1C[C@@H](CC(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C17H18N4O/c18-9-21-8-10(5-16(19)22)4-13-12-2-1-3-14-17(12)11(7-20-14)6-15(13)21/h1-3,7,10,13,15,20H,4-6,8H2,(H2,19,22)/t10-,13-,15-/m1/s1
InChIKeyYCMYHZFHWFQYJN-WDBKCZKBSA-N
MW294.36 g/mol
LogP1.85
Rot. Bonds2

About 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide

2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide (PubChem CID 88662681) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide.

Molecular Properties

Compound Name2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
PubChem CID88662681
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
SMILESN#CN1C[C@@H](CC(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C17H18N4O/c18-9-21-8-10(5-16(19)22)4-13-12-2-1-3-14-17(12)11(7-20-14)6-15(13)21/h1-3,7,10,13,15,20H,4-6,8H2,(H2,19,22)/t10-,13-,15-/m1/s1
InChIKeyYCMYHZFHWFQYJN-WDBKCZKBSA-N
XLogP1.85
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The IUPAC name of 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide (CID 88662681) is 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide.
What is the SMILES notation for 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The canonical SMILES for 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide is N#CN1C[C@@H](CC(N)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
The InChIKey is YCMYHZFHWFQYJN-WDBKCZKBSA-N. The full InChI is InChI=1S/C17H18N4O/c18-9-21-8-10(5-16(19)22)4-13-12-2-1-3-14-17(12)11(7-20-14)6-15(13)21/h1-3,7,10,13,15,20H,4-6,8H2,(H2,19,22)/t10-,13-,15-/m1/s1.
What are the key properties of 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide?
2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide has a molecular weight of 294.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9R,10aR)-7-cyano-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide is sourced from PubChem (CID 88662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).