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

C23H23FN4O5 — CID 166140114

IUPAC7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3c[nH]c(=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C23H23FN4O5/c1-11(28-10-23(33-22(28)32)6-12(7-23)8-25)14-3-2-4-15-17(19(21(30)31)27-18(14)15)13-5-16(24)20(29)26-9-13/h2-5,9,11-12,27H,6-8,10,25H2,1H3,(H,26,29)(H,30,31)/t11-,12?,23?/m0/s1
InChIKeyPWIXGVSRGNKFLQ-ZIRWKOIGSA-N
MW454.46 g/mol
LogP2.98
Rot. Bonds5

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

7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid (PubChem CID 166140114) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid
PubChem CID166140114
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3c[nH]c(=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C23H23FN4O5/c1-11(28-10-23(33-22(28)32)6-12(7-23)8-25)14-3-2-4-15-17(19(21(30)31)27-18(14)15)13-5-16(24)20(29)26-9-13/h2-5,9,11-12,27H,6-8,10,25H2,1H3,(H,26,29)(H,30,31)/t11-,12?,23?/m0/s1
InChIKeyPWIXGVSRGNKFLQ-ZIRWKOIGSA-N
XLogP2.98
TPSA141.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid (CID 166140114) is 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3c[nH]c(=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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid?
The InChIKey is PWIXGVSRGNKFLQ-ZIRWKOIGSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-11(28-10-23(33-22(28)32)6-12(7-23)8-25)14-3-2-4-15-17(19(21(30)31)27-18(14)15)13-5-16(24)20(29)26-9-13/h2-5,9,11-12,27H,6-8,10,25H2,1H3,(H,26,29)(H,30,31)/t11-,12?,23?/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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid?
7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-(5-fluoro-6-oxo-1H-pyridin-3-yl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).