methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

C20H28N3O4+ — CID 2007842

IUPACmethyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H27N3O4/c1-12-8-13(2)10-23(9-12)11-16(24)22-18-17-14(6-5-7-15(17)26-3)21-19(18)20(25)27-4/h5-7,12-13,21H,8-11H2,1-4H3,(H,22,24)/p+1/t12-,13+
InChIKeySAPFVIMPXZEGEB-BETUJISGSA-O
MW374.46 g/mol
LogP1.46
Rot. Bonds5

About methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate

methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (PubChem CID 2007842) has the molecular formula C20H28N3O4+ and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
PubChem CID2007842
Molecular FormulaC20H28N3O4+
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Namemethyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C20H27N3O4/c1-12-8-13(2)10-23(9-12)11-16(24)22-18-17-14(6-5-7-15(17)26-3)21-19(18)20(25)27-4/h5-7,12-13,21H,8-11H2,1-4H3,(H,22,24)/p+1/t12-,13+
InChIKeySAPFVIMPXZEGEB-BETUJISGSA-O
XLogP1.46
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-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-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2013690
methyl 4-methoxy-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2019175
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024768
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 3-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8904622
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8931075
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8930945
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate (CID 2007842) is methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
The InChIKey is SAPFVIMPXZEGEB-BETUJISGSA-O. The full InChI is InChI=1S/C20H27N3O4/c1-12-8-13(2)10-23(9-12)11-16(24)22-18-17-14(6-5-7-15(17)26-3)21-19(18)20(25)27-4/h5-7,12-13,21H,8-11H2,1-4H3,(H,22,24)/p+1/t12-,13+.
What are the key properties of methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate?
methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 2007842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).