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

C26H29FN4O6S — CID 171715911

IUPAC7-[(1S)-1-[3-(4-aminobutyl)-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(CCCCN)C1=O
InChIInChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1
InChIKeyCWLGVBVAKRPHNS-HNNXBMFYSA-N
MW544.61 g/mol
LogP3.28
Rot. Bonds10

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

7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171715911) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171715911
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC Name7-[(1S)-1-[3-(4-aminobutyl)-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(CCCCN)C1=O
InChIInChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1
InChIKeyCWLGVBVAKRPHNS-HNNXBMFYSA-N
XLogP3.28
TPSA153.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[3-(4-aminobutyl)-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-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171715911) is 7-[(1S)-1-[3-(4-aminobutyl)-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-(4-aminobutyl)-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-(4-aminobutyl)-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(CCCCN)C1=O.
What is the InChIKey of 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is CWLGVBVAKRPHNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-15(31-21(32)13-30(26(31)35)11-4-3-10-28)18-6-5-7-19-22(24(25(33)34)29-23(18)19)16-8-9-17(20(27)12-16)14-38(2,36)37/h5-9,12,15,29H,3-4,10-11,13-14,28H2,1-2H3,(H,33,34)/t15-/m0/s1.
What are the key properties of 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 544.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[3-(4-aminobutyl)-2,5-dioxoimidazolidin-1-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171715911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).