methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate

C23H31N3O3 — CID 7007694

IUPACmethyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C23H31N3O3/c1-14(26-13-23(4)11-15(26)10-22(2,3)12-23)20(27)25-18-16-8-6-7-9-17(16)24-19(18)21(28)29-5/h6-9,14-15,24H,10-13H2,1-5H3,(H,25,27)/t14-,15-,23+/m0/s1
InChIKeyGFUQQOVSQZRWCR-XAPDGSRCSA-N
MW397.52 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate

methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 7007694) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate
PubChem CID7007694
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namemethyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C23H31N3O3/c1-14(26-13-23(4)11-15(26)10-22(2,3)12-23)20(27)25-18-16-8-6-7-9-17(16)24-19(18)21(28)29-5/h6-9,14-15,24H,10-13H2,1-5H3,(H,25,27)/t14-,15-,23+/m0/s1
InChIKeyGFUQQOVSQZRWCR-XAPDGSRCSA-N
XLogP4.18
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 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) is methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1C[C@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The InChIKey is GFUQQOVSQZRWCR-XAPDGSRCSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14(26-13-23(4)11-15(26)10-22(2,3)12-23)20(27)25-18-16-8-6-7-9-17(16)24-19(18)21(28)29-5/h6-9,14-15,24H,10-13H2,1-5H3,(H,25,27)/t14-,15-,23+/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7007694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).