methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate

C22H28ClN3O3 — CID 23306865

IUPACmethyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1C[C@H]2C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H28ClN3O3/c1-22(2)10-13-8-15(11-22)26(12-13)7-6-18(27)25-19-16-9-14(23)4-5-17(16)24-20(19)21(28)29-3/h4-5,9,13,15,24H,6-8,10-12H2,1-3H3,(H,25,27)/t13-,15-/m0/s1
InChIKeyAQEBUGFWZCHVIQ-ZFWWWQNUSA-N
MW417.94 g/mol
LogP4.45
Rot. Bonds5

About methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate

methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate (PubChem CID 23306865) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate
PubChem CID23306865
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Namemethyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1C[C@H]2C[C@H]1CC(C)(C)C2
InChIInChI=1S/C22H28ClN3O3/c1-22(2)10-13-8-15(11-22)26(12-13)7-6-18(27)25-19-16-9-14(23)4-5-17(16)24-20(19)21(28)29-3/h4-5,9,13,15,24H,6-8,10-12H2,1-3H3,(H,25,27)/t13-,15-/m0/s1
InChIKeyAQEBUGFWZCHVIQ-ZFWWWQNUSA-N
XLogP4.45
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate?
The IUPAC name of 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) is methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1C[C@H]2C[C@H]1CC(C)(C)C2.
What is the InChIKey of methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate?
The InChIKey is AQEBUGFWZCHVIQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-22(2)10-13-8-15(11-22)26(12-13)7-6-18(27)25-19-16-9-14(23)4-5-17(16)24-20(19)21(28)29-3/h4-5,9,13,15,24H,6-8,10-12H2,1-3H3,(H,25,27)/t13-,15-/m0/s1.
What are the key properties of methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate?
methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate has a molecular weight of 417.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[3-[(1R,5S)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 23306865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).