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

C26H29FN4O4S — CID 171062475

IUPAC7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(Nc1ccc(CCCN)[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H29FN4O4S/c1-15(29-22-11-10-18(30-22)5-4-12-28)19-6-3-7-20-23(25(26(32)33)31-24(19)20)16-8-9-17(21(27)13-16)14-36(2,34)35/h3,6-11,13,15,29-31H,4-5,12,14,28H2,1-2H3,(H,32,33)
InChIKeyYRJDRVIKPYYWAC-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.61
Rot. Bonds10

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

7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171062475) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171062475
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESCC(Nc1ccc(CCCN)[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C26H29FN4O4S/c1-15(29-22-11-10-18(30-22)5-4-12-28)19-6-3-7-20-23(25(26(32)33)31-24(19)20)16-8-9-17(21(27)13-16)14-36(2,34)35/h3,6-11,13,15,29-31H,4-5,12,14,28H2,1-2H3,(H,32,33)
InChIKeyYRJDRVIKPYYWAC-UHFFFAOYSA-N
XLogP4.61
TPSA141.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 164675188
7-[(1~{S})-1-[5-(carbamimidamidomethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 166140124
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
7-[(1S)-1-[5-(3-aminopropyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 166140285
3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
CID 171666084
7-[(1~{S})-1-[4-[(2-azanylethylsulfonylamino)methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171666099
7-[(1~{S})-1-[4-(carbamimidamidomethyl)-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171666105
7-[(1~{S})-1-[5-(2-azanylethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171715907
7-[(1~{S})-1-[3-(3-azanylpropyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171715910
7-[(1~{S})-1-[3-(4-azanylbutyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171715911
7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171715912
7-[(1~{S})-1-[(5~{S})-5-(3-azanylpropyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
CID 171715913

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171062475) is 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is CC(Nc1ccc(CCCN)[nH]1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is YRJDRVIKPYYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-15(29-22-11-10-18(30-22)5-4-12-28)19-6-3-7-20-23(25(26(32)33)31-24(19)20)16-8-9-17(21(27)13-16)14-36(2,34)35/h3,6-11,13,15,29-31H,4-5,12,14,28H2,1-2H3,(H,32,33).
What are the key properties of 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 4.61, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[5-(3-aminopropyl)-1H-pyrrol-2-yl]amino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171062475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).