7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride

C27H28ClFN4O5S — CID 175803444

IUPAC7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.Cl
InChIInChI=1S/C27H27FN4O5S.ClH/c1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;/h3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);1H
InChIKeyIEWZLVFFQCNGME-UHFFFAOYSA-N
MW575.06 g/mol
LogP4.98
Rot. Bonds8

About 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride

7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride (PubChem CID 175803444) has the molecular formula C27H28ClFN4O5S and a molecular weight of 575.06 g/mol. Its IUPAC name is 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
PubChem CID175803444
Molecular FormulaC27H28ClFN4O5S
Molecular Weight575.06 g/mol
Exact Mass574.15
IUPAC Name7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride
SMILESCC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.Cl
InChIInChI=1S/C27H27FN4O5S.ClH/c1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;/h3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);1H
InChIKeyIEWZLVFFQCNGME-UHFFFAOYSA-N
XLogP4.98
TPSA154.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.06
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1-[5-(aminomethyl)-2-oxopyrrol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 171062474
7-[1-[[4-(aminomethyl)phenyl]methoxy]ethyl]-3-[3-chloro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-(piperidin-4-ylmethoxy)ethyl]-1H-indole-2-carboxylic acid
CID 174228704
7-(1-acetamidoethyl)-3-[3-fluoro-4-(methylsulfanylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 166140216
3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxopyrrol-3-yl]ethyl]-1H-indole-2-carboxylic acid
CID 171062490
ethyl 7-[(1S)-1-(tert-butylsulfinylamino)ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylate
CID 166140348
7-[(1S)-1-[[(Z)-4-(1-aminocyclopropyl)-2-methoxybut-1-enyl]-formylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;methanethiol
CID 166140230
ethyl 3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-7-[1-[5-(hydroxymethyl)-2-oxo-1,3-oxazol-3-yl]ethyl]-1H-indole-2-carboxylate
CID 166140075
3-(4-fluorophenyl)-7-propan-2-yl-1H-indole-2-carboxylic acid
CID 129187441
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
7-[1-[5-[(3-aminoazetidin-1-yl)methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methanesulfonamido)phenyl]-1H-indole-2-carboxylic acid
CID 174228384
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823
1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]urea
CID 130473632

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride?
The IUPAC name of 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride (CID 175803444) is 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride is CC(NC(=O)Nc1ccc(CN)cc1)c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12.Cl.
What is the InChIKey of 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride?
The InChIKey is IEWZLVFFQCNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S.ClH/c1-15(30-27(35)31-19-10-6-16(13-29)7-11-19)20-4-3-5-21-23(25(26(33)34)32-24(20)21)17-8-9-18(22(28)12-17)14-38(2,36)37;/h3-12,15,32H,13-14,29H2,1-2H3,(H,33,34)(H2,30,31,35);1H.
What are the key properties of 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride?
7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride has a molecular weight of 575.06 g/mol, XLogP of 4.98, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-(aminomethyl)phenyl]carbamoylamino]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 175803444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).