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

C19H26N3O3+ — CID 7390622

IUPACmethyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C19H25N3O3/c1-12-8-13(2)10-22(9-12)11-16(23)21-17-14-6-4-5-7-15(14)20-18(17)19(24)25-3/h4-7,12-13,20H,8-11H2,1-3H3,(H,21,23)/p+1/t12-,13-/m1/s1
InChIKeyJFKFPKNQDPWYHP-CHWSQXEVSA-O
MW344.44 g/mol
LogP1.45
Rot. Bonds4

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

methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7390622) has the molecular formula C19H26N3O3+ and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7390622
Molecular FormulaC19H26N3O3+
Molecular Weight344.44 g/mol
Exact Mass344.20
IUPAC Namemethyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C19H25N3O3/c1-12-8-13(2)10-22(9-12)11-16(23)21-17-14-6-4-5-7-15(14)20-18(17)19(24)25-3/h4-7,12-13,20H,8-11H2,1-3H3,(H,21,23)/p+1/t12-,13-/m1/s1
InChIKeyJFKFPKNQDPWYHP-CHWSQXEVSA-O
XLogP1.45
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187
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-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 930919
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
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
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 56689811
2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8904622
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 7390622) is methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is JFKFPKNQDPWYHP-CHWSQXEVSA-O. The full InChI is InChI=1S/C19H25N3O3/c1-12-8-13(2)10-22(9-12)11-16(23)21-17-14-6-4-5-7-15(14)20-18(17)19(24)25-3/h4-7,12-13,20H,8-11H2,1-3H3,(H,21,23)/p+1/t12-,13-/m1/s1.
What are the key properties of methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7390622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).