7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C25H27FN4O6S — CID 171715910

IUPAC7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-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)N1C(=O)CN(CCCN)C1=O
InChIInChI=1S/C25H27FN4O6S/c1-14(30-20(31)12-29(25(30)34)10-4-9-27)17-5-3-6-18-21(23(24(32)33)28-22(17)18)15-7-8-16(19(26)11-15)13-37(2,35)36/h3,5-8,11,14,28H,4,9-10,12-13,27H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyXOMHMYMNGWYVNR-AWEZNQCLSA-N
MW530.58 g/mol
LogP2.89
Rot. Bonds9

About 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171715910) has the molecular formula C25H27FN4O6S and a molecular weight of 530.58 g/mol. Its IUPAC name is 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171715910
Molecular FormulaC25H27FN4O6S
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Name7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-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)N1C(=O)CN(CCCN)C1=O
InChIInChI=1S/C25H27FN4O6S/c1-14(30-20(31)12-29(25(30)34)10-4-9-27)17-5-3-6-18-21(23(24(32)33)28-22(17)18)15-7-8-16(19(26)11-15)13-37(2,35)36/h3,5-8,11,14,28H,4,9-10,12-13,27H2,1-2H3,(H,32,33)/t14-/m0/s1
InChIKeyXOMHMYMNGWYVNR-AWEZNQCLSA-N
XLogP2.89
TPSA153.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171715910) is 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-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)N1C(=O)CN(CCCN)C1=O.
What is the InChIKey of 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is XOMHMYMNGWYVNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27FN4O6S/c1-14(30-20(31)12-29(25(30)34)10-4-9-27)17-5-3-6-18-21(23(24(32)33)28-22(17)18)15-7-8-16(19(26)11-15)13-37(2,35)36/h3,5-8,11,14,28H,4,9-10,12-13,27H2,1-2H3,(H,32,33)/t14-/m0/s1.
What are the key properties of 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 530.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[3-(3-aminopropyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171715910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).