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

C25H26FN5O6S — CID 166140238

IUPAC7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILES[H]/N=C(\N)N1CC2(C1)CN([C@@H](C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)O)[nH]c13)C(=O)O2
InChIInChI=1S/C25H26FN5O6S/c1-13(31-12-25(37-24(31)34)10-30(11-25)23(27)28)16-4-3-5-17-19(21(22(32)33)29-20(16)17)14-6-7-15(18(26)8-14)9-38(2,35)36/h3-8,13,29H,9-12H2,1-2H3,(H3,27,28)(H,32,33)/t13-/m0/s1
InChIKeyOACISRKPCCFFSQ-ZDUSSCGKSA-N
MW543.58 g/mol
LogP2.68
Rot. Bonds6

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

7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 166140238) has the molecular formula C25H26FN5O6S and a molecular weight of 543.58 g/mol. Its IUPAC name is 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID166140238
Molecular FormulaC25H26FN5O6S
Molecular Weight543.58 g/mol
Exact Mass543.16
IUPAC Name7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILES[H]/N=C(\N)N1CC2(C1)CN([C@@H](C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)O)[nH]c13)C(=O)O2
InChIInChI=1S/C25H26FN5O6S/c1-13(31-12-25(37-24(31)34)10-30(11-25)23(27)28)16-4-3-5-17-19(21(22(32)33)29-20(16)17)14-6-7-15(18(26)8-14)9-38(2,35)36/h3-8,13,29H,9-12H2,1-2H3,(H3,27,28)(H,32,33)/t13-/m0/s1
InChIKeyOACISRKPCCFFSQ-ZDUSSCGKSA-N
XLogP2.68
TPSA169.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[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-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 166140238) is 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[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-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[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-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is [H]/N=C(\N)N1CC2(C1)CN([C@@H](C)c1cccc3c(-c4ccc(CS(C)(=O)=O)c(F)c4)c(C(=O)O)[nH]c13)C(=O)O2.
What is the InChIKey of 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is OACISRKPCCFFSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H26FN5O6S/c1-13(31-12-25(37-24(31)34)10-30(11-25)23(27)28)16-4-3-5-17-19(21(22(32)33)29-20(16)17)14-6-7-15(18(26)8-14)9-38(2,35)36/h3-8,13,29H,9-12H2,1-2H3,(H3,27,28)(H,32,33)/t13-/m0/s1.
What are the key properties of 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(2-carbamimidoyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166140238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).