3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid

C24H28FN3O4S — CID 171666084

IUPAC3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(CNS(=O)(=O)C4CCNCC4)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H28FN3O4S/c1-14(2)18-4-3-5-19-21(23(24(29)30)28-22(18)19)15-6-7-16(20(25)12-15)13-27-33(31,32)17-8-10-26-11-9-17/h3-7,12,14,17,26-28H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyIRQVQJIZYPQYMS-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.97
Rot. Bonds7

About 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid

3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 171666084) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID171666084
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Name3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1cccc2c(-c3ccc(CNS(=O)(=O)C4CCNCC4)c(F)c3)c(C(=O)O)[nH]c12
InChIInChI=1S/C24H28FN3O4S/c1-14(2)18-4-3-5-19-21(23(24(29)30)28-22(18)19)15-6-7-16(20(25)12-15)13-27-33(31,32)17-8-10-26-11-9-17/h3-7,12,14,17,26-28H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyIRQVQJIZYPQYMS-UHFFFAOYSA-N
XLogP3.97
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid (CID 171666084) is 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid is CC(C)c1cccc2c(-c3ccc(CNS(=O)(=O)C4CCNCC4)c(F)c3)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is IRQVQJIZYPQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-14(2)18-4-3-5-19-21(23(24(29)30)28-22(18)19)15-6-7-16(20(25)12-15)13-27-33(31,32)17-8-10-26-11-9-17/h3-7,12,14,17,26-28H,8-11,13H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid?
3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171666084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).