1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one

C20H22N2O — CID 89164989

IUPAC1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(CCC)C1
InChIInChI=1S/C20H22N2O/c1-3-8-22-12-14(19(23)4-2)9-16-15-6-5-7-17-20(15)13(11-21-17)10-18(16)22/h2,5-7,11,14,16,18,21H,3,8-10,12H2,1H3/t14-,16-,18-/m1/s1
InChIKeySYXFBELPNBAGAW-QGPMSJSTSA-N
MW306.41 g/mol
LogP3.11
Rot. Bonds3

About 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one

1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one (PubChem CID 89164989) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
PubChem CID89164989
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one
SMILESC#CC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(CCC)C1
InChIInChI=1S/C20H22N2O/c1-3-8-22-12-14(19(23)4-2)9-16-15-6-5-7-17-20(15)13(11-21-17)10-18(16)22/h2,5-7,11,14,16,18,21H,3,8-10,12H2,1H3/t14-,16-,18-/m1/s1
InChIKeySYXFBELPNBAGAW-QGPMSJSTSA-N
XLogP3.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one with MolForge

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Related Compounds

(6aR,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 57273509
[(6aS,10aS)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 69137115
(6aR,10aR)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 70485270
(6aR,9S,10aR)-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 96895174
[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanamine
CID 13060633
1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one
CID 157352500
(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 13477284
(6aR,10aR)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 57108510
(9R)-9-(methylsulfanylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
CID 11392877
(6aR,10aR)-7-butyl-N-(methoxymethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;oxalic acid
CID 67725043
(6aR,9R,10aR)-9-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline;methanesulfonic acid
CID 88782793
tetrakis(1-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one);tris(1-[[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]propan-2-one)
CID 157393891

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one (CID 89164989) is 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one is C#CC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(CCC)C1.
What is the InChIKey of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one?
The InChIKey is SYXFBELPNBAGAW-QGPMSJSTSA-N. The full InChI is InChI=1S/C20H22N2O/c1-3-8-22-12-14(19(23)4-2)9-16-15-6-5-7-17-20(15)13(11-21-17)10-18(16)22/h2,5-7,11,14,16,18,21H,3,8-10,12H2,1H3/t14-,16-,18-/m1/s1.
What are the key properties of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one?
1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one has a molecular weight of 306.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]prop-2-yn-1-one is sourced from PubChem (CID 89164989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).