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

C23H32N3O4+ — CID 2019175

IUPACmethyl 4-methoxy-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C23H31N3O4/c1-22(2)9-14-10-23(3,12-22)13-26(14)11-17(27)25-19-18-15(7-6-8-16(18)29-4)24-20(19)21(28)30-5/h6-8,14,24H,9-13H2,1-5H3,(H,25,27)/p+1/t14-,23-/m1/s1
InChIKeyANGKSUGPKQOCDU-QKFKETGDSA-O
MW414.53 g/mol
LogP2.39
Rot. Bonds5

About 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

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 (PubChem CID 2019175) has the molecular formula C23H32N3O4+ and a molecular weight of 414.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID2019175
Molecular FormulaC23H32N3O4+
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Namemethyl 4-methoxy-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C23H31N3O4/c1-22(2)9-14-10-23(3,12-22)13-26(14)11-17(27)25-19-18-15(7-6-8-16(18)29-4)24-20(19)21(28)30-5/h6-8,14,24H,9-13H2,1-5H3,(H,25,27)/p+1/t14-,23-/m1/s1
InChIKeyANGKSUGPKQOCDU-QKFKETGDSA-O
XLogP2.39
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(2S)-2-ethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2013690
methyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2023671
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
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-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 2048187
methyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 6956860
methyl 3-[[2-[4-(2,4-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2020591
methyl 3-[[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2024769
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
methyl 3-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 7714437
methyl 3-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7407187

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is ANGKSUGPKQOCDU-QKFKETGDSA-O. The full InChI is InChI=1S/C23H31N3O4/c1-22(2)9-14-10-23(3,12-22)13-26(14)11-17(27)25-19-18-15(7-6-8-16(18)29-4)24-20(19)21(28)30-5/h6-8,14,24H,9-13H2,1-5H3,(H,25,27)/p+1/t14-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2019175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).