7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C26H28FN3O6S — CID 164675188

IUPAC7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15?,26?/m0/s1
InChIKeyMBYRZQDWQTWLAQ-LYBOWPINSA-N
MW529.59 g/mol
LogP3.84
Rot. Bonds7

About 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 164675188) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID164675188
Molecular FormulaC26H28FN3O6S
Molecular Weight529.59 g/mol
Exact Mass529.17
IUPAC Name7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15?,26?/m0/s1
InChIKeyMBYRZQDWQTWLAQ-LYBOWPINSA-N
XLogP3.84
TPSA142.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 164675188) is 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O.
What is the InChIKey of 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is MBYRZQDWQTWLAQ-LYBOWPINSA-N. The full InChI is InChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15?,26?/m0/s1.
What are the key properties of 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 529.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 164675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).