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

C18H22N2O3 — CID 57264883

IUPAC2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N2O3/c1-20-9-11(17(23-2)18(21)22)6-13-12-4-3-5-14-16(12)10(8-19-14)7-15(13)20/h3-5,8,11,13,15,17,19H,6-7,9H2,1-2H3,(H,21,22)/t11?,13?,15-,17?/m1/s1
InChIKeyZBPGQOFIIOWKKH-FNJSNICASA-N
MW314.38 g/mol
LogP2.23
Rot. Bonds3

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

2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid (PubChem CID 57264883) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
PubChem CID57264883
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C18H22N2O3/c1-20-9-11(17(23-2)18(21)22)6-13-12-4-3-5-14-16(12)10(8-19-14)7-15(13)20/h3-5,8,11,13,15,17,19H,6-7,9H2,1-2H3,(H,21,22)/t11?,13?,15-,17?/m1/s1
InChIKeyZBPGQOFIIOWKKH-FNJSNICASA-N
XLogP2.23
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-methoxymethyl] 4-methylbenzenesulfonate
CID 57059260
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
2-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 24837813
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;butanedioic acid
CID 70365507
2-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(3-methyl-1,2-thiazol-5-yl)acetamide
CID 70485101
(6aR,9S)-N,N-diethyl-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12917894
2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-(6-pyrrolidin-1-ylpyridazin-3-yl)acetamide
CID 70485321
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
(6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 12940522

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid (CID 57264883) is 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid?
The InChIKey is ZBPGQOFIIOWKKH-FNJSNICASA-N. The full InChI is InChI=1S/C18H22N2O3/c1-20-9-11(17(23-2)18(21)22)6-13-12-4-3-5-14-16(12)10(8-19-14)7-15(13)20/h3-5,8,11,13,15,17,19H,6-7,9H2,1-2H3,(H,21,22)/t11?,13?,15-,17?/m1/s1.
What are the key properties of 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid?
2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid has a molecular weight of 314.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-methoxyacetic acid is sourced from PubChem (CID 57264883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).