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

C22H28ClN3O3 — CID 2023671

IUPACmethyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H28ClN3O3/c1-21(2)8-13-9-22(3,11-21)12-26(13)10-16(27)25-18-17-14(23)6-5-7-15(17)24-19(18)20(28)29-4/h5-7,13,24H,8-12H2,1-4H3,(H,25,27)/t13-,22-/m1/s1
InChIKeyCUOHIKCCHYWTHC-MCMMXHMISA-N
MW417.94 g/mol
LogP4.45
Rot. Bonds4

About 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

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 (PubChem CID 2023671) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID2023671
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Namemethyl 4-chloro-3-[[2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H28ClN3O3/c1-21(2)8-13-9-22(3,11-21)12-26(13)10-16(27)25-18-17-14(23)6-5-7-15(17)24-19(18)20(28)29-4/h5-7,13,24H,8-12H2,1-4H3,(H,25,27)/t13-,22-/m1/s1
InChIKeyCUOHIKCCHYWTHC-MCMMXHMISA-N
XLogP4.45
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3315101
methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1392405
methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7562282
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 4-methyl-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 4663468
methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 7007694
methyl 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 2004173
methyl 3-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-methyl-1H-indole-2-carboxylate
CID 7714437
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate
CID 23306865
ethyl 4-(4-methylphenyl)-2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]thiophene-3-carboxylate
CID 5055856
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of 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?
The InChIKey is CUOHIKCCHYWTHC-MCMMXHMISA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-21(2)8-13-9-22(3,11-21)12-26(13)10-16(27)25-18-17-14(23)6-5-7-15(17)24-19(18)20(28)29-4/h5-7,13,24H,8-12H2,1-4H3,(H,25,27)/t13-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 417.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2023671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).