ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate

C22H30N4O3 — CID 70424648

IUPACethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)NCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H30N4O3/c1-4-29-20(27)13-26(3)22(28)24-10-14-8-17-16-6-5-7-18-21(16)15(11-23-18)9-19(17)25(2)12-14/h5-7,11,14,17,19,23H,4,8-10,12-13H2,1-3H3,(H,24,28)/t14?,17-,19-/m1/s1
InChIKeyHQFNVJHYIJOHFM-POWSATBFSA-N
MW398.51 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate

ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate (PubChem CID 70424648) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate
PubChem CID70424648
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)NCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIInChI=1S/C22H30N4O3/c1-4-29-20(27)13-26(3)22(28)24-10-14-8-17-16-6-5-7-18-21(16)15(11-23-18)9-19(17)25(2)12-14/h5-7,11,14,17,19,23H,4,8-10,12-13H2,1-3H3,(H,24,28)/t14?,17-,19-/m1/s1
InChIKeyHQFNVJHYIJOHFM-POWSATBFSA-N
XLogP2.33
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate with MolForge

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Related Compounds

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
N-[[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]propanamide
CID 88704534
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678
3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1-methyl-1-(2-oxopropyl)urea
CID 159034948
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamothioyl]benzamide
CID 13188271
ethyl 3-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-5-methylimidazole-4-carboxylate
CID 3064764
[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl piperidine-1-carboxylate
CID 54474973
(Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
CID 6447653
(6aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CID 54146614
(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)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethylethanamine;bis((E)-but-2-enedioic acid)
CID 6446086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate (CID 70424648) is ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)NCC1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1.
What is the InChIKey of ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate?
The InChIKey is HQFNVJHYIJOHFM-POWSATBFSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-29-20(27)13-26(3)22(28)24-10-14-8-17-16-6-5-7-18-21(16)15(11-23-18)9-19(17)25(2)12-14/h5-7,11,14,17,19,23H,4,8-10,12-13H2,1-3H3,(H,24,28)/t14?,17-,19-/m1/s1.
What are the key properties of ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate?
ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate has a molecular weight of 398.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylcarbamoyl-methylamino]acetate is sourced from PubChem (CID 70424648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).