methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate

C18H24N3O4+ — CID 7407187

IUPACmethyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H23N3O4/c1-11-8-21(9-12(2)25-11)10-15(22)20-16-13-6-4-5-7-14(13)19-17(16)18(23)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12-/m1/s1
InChIKeyCZDYGACSIJFEHF-VXGBXAGGSA-O
MW346.41 g/mol
LogP0.59
Rot. Bonds4

About methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate

methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7407187) has the molecular formula C18H24N3O4+ and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7407187
Molecular FormulaC18H24N3O4+
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Namemethyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1
InChIInChI=1S/C18H23N3O4/c1-11-8-21(9-12(2)25-11)10-15(22)20-16-13-6-4-5-7-14(13)19-17(16)18(23)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12-/m1/s1
InChIKeyCZDYGACSIJFEHF-VXGBXAGGSA-O
XLogP0.59
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2007842
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
cyclohexyl-[2-[(2-methoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-methylazanium
CID 6955314
methyl 6-methyl-3-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 7528545
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
methyl 2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 3263627
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 7407187) is methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1.
What is the InChIKey of methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is CZDYGACSIJFEHF-VXGBXAGGSA-O. The full InChI is InChI=1S/C18H23N3O4/c1-11-8-21(9-12(2)25-11)10-15(22)20-16-13-6-4-5-7-14(13)19-17(16)18(23)24-3/h4-7,11-12,19H,8-10H2,1-3H3,(H,20,22)/p+1/t11-,12-/m1/s1.
What are the key properties of methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7407187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).