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

C25H27FN4O6S — CID 166140259

IUPAC7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(NS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C25H27FN4O6S/c1-13(30-12-25(36-24(30)33)9-14(10-25)11-27)16-4-3-5-17-20(22(23(31)32)28-21(16)17)15-6-7-19(18(26)8-15)29-37(2,34)35/h3-8,13-14,28-29H,9-12,27H2,1-2H3,(H,31,32)/t13-,14?,25?/m0/s1
InChIKeyISQDCJWTIUTKFQ-PRAMUQNESA-N
MW530.58 g/mol
LogP3.66
Rot. Bonds7

About 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140259) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140259
Molecular FormulaC25H27FN4O6S
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Name7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(NS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)N1CC2(CC(CN)C2)OC1=O
InChIInChI=1S/C25H27FN4O6S/c1-13(30-12-25(36-24(30)33)9-14(10-25)11-27)16-4-3-5-17-20(22(23(31)32)28-21(16)17)15-6-7-19(18(26)8-15)29-37(2,34)35/h3-8,13-14,28-29H,9-12,27H2,1-2H3,(H,31,32)/t13-,14?,25?/m0/s1
InChIKeyISQDCJWTIUTKFQ-PRAMUQNESA-N
XLogP3.66
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.66
H-Bond Donors ≤ 54
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-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid (CID 166140259) is 7-[(1S)-1-[2-(aminomethyl)-6-oxo-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3ccc(NS(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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is ISQDCJWTIUTKFQ-PRAMUQNESA-N. The full InChI is InChI=1S/C25H27FN4O6S/c1-13(30-12-25(36-24(30)33)9-14(10-25)11-27)16-4-3-5-17-20(22(23(31)32)28-21(16)17)15-6-7-19(18(26)8-15)29-37(2,34)35/h3-8,13-14,28-29H,9-12,27H2,1-2H3,(H,31,32)/t13-,14?,25?/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-(methanesulfonamido)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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 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-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).