N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate

C40H53N5O3 — CID 90979521

IUPACN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H27N3O.C20H26N2O2/c1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-3-7-22-11-14(12-24-13(2)23)8-17-16-5-4-6-18-20(16)15(10-21-18)9-19(17)22/h4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);4-6,10,14,17,19,21H,3,7-9,11-12H2,1-2H3/t14-,17+,19+;14-,17-,19-/m01/s1
InChIKeyQVLRBONYRZILSV-ICHFYPCJSA-N
MW651.90 g/mol
LogP6.52
Rot. Bonds8

About N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate

N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate (PubChem CID 90979521) has the molecular formula C40H53N5O3 and a molecular weight of 651.90 g/mol. Its IUPAC name is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate.

Molecular Properties

Compound NameN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
PubChem CID90979521
Molecular FormulaC40H53N5O3
Molecular Weight651.90 g/mol
Exact Mass651.41
IUPAC NameN-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
SMILESCCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C20H27N3O.C20H26N2O2/c1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-3-7-22-11-14(12-24-13(2)23)8-17-16-5-4-6-18-20(16)15(10-21-18)9-19(17)22/h4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);4-6,10,14,17,19,21H,3,7-9,11-12H2,1-2H3/t14-,17+,19+;14-,17-,19-/m01/s1
InChIKeyQVLRBONYRZILSV-ICHFYPCJSA-N
XLogP6.52
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate with MolForge

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Related Compounds

(7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl) acetate
CID 12309935
Fumigaclavine A
CID 5324492
6-Methyl-ergoline-8-carboxylic acid methyl ester
CID 12727280
Dihydrolysergic acid methyl ester
CID 12727275
Methyl 6-ethylergoline-8-carboxylate
CID 169146
2-Oxazolidinone, 3-(((8-beta)-6-methylergolin-8-yl)methyl)-
CID 3064752
3-Penten-2-one, 4-(((8-beta)-6-methylergolin-8-yl)methoxy)-
CID 6447653
3-Buten-2-one, 4-(((8-beta)-6-propylergolin-8-yl)methoxy)-
CID 6447656
fumigaclavine A(1+)
CID 70678801
[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl cyclohexanecarboxylate;(Z)-but-2-enedioic acid
CID 44373490
(8beta,9beta)-6,8-Dimethylergolin-9-yl acetate
CID 70678802
(7,10-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-8-yl) acetate
CID 162930249

Frequently Asked Questions

What is the IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?
The IUPAC name of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate (CID 90979521) is N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate.
What is the SMILES notation for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?
The canonical SMILES for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate is CCCN1C[C@H](CNC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?
The InChIKey is QVLRBONYRZILSV-ICHFYPCJSA-N. The full InChI is InChI=1S/C20H27N3O.C20H26N2O2/c1-3-7-23-12-14(10-21-13(2)24)8-17-16-5-4-6-18-20(16)15(11-22-18)9-19(17)23;1-3-7-22-11-14(12-24-13(2)23)8-17-16-5-4-6-18-20(16)15(10-21-18)9-19(17)22/h4-6,11,14,17,19,22H,3,7-10,12H2,1-2H3,(H,21,24);4-6,10,14,17,19,21H,3,7-9,11-12H2,1-2H3/t14-,17+,19+;14-,17-,19-/m01/s1.
What are the key properties of N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?
N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate has a molecular weight of 651.90 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,9S,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetamide;[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate is sourced from PubChem (CID 90979521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).