2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C29H30F3N3O6S — CID 155544327

IUPAC2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(=O)O)c3c2)S(=O)(=O)c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4S.C2HF3O2/c1-27(2,3)23-10-7-20(8-11-23)17-30(35(33,34)24-5-4-13-28-16-24)18-21-6-9-22-12-14-29(19-26(31)32)25(22)15-21;3-2(4,5)1(6)7/h4-16H,17-19H2,1-3H3,(H,31,32);(H,6,7)
InChIKeySKGINFCXLCGSIF-UHFFFAOYSA-N
MW605.64 g/mol
LogP5.44
Rot. Bonds8

About 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 155544327) has the molecular formula C29H30F3N3O6S and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID155544327
Molecular FormulaC29H30F3N3O6S
Molecular Weight605.64 g/mol
Exact Mass605.18
IUPAC Name2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(=O)O)c3c2)S(=O)(=O)c2cccnc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N3O4S.C2HF3O2/c1-27(2,3)23-10-7-20(8-11-23)17-30(35(33,34)24-5-4-13-28-16-24)18-21-6-9-22-12-14-29(19-26(31)32)25(22)15-21;3-2(4,5)1(6)7/h4-16H,17-19H2,1-3H3,(H,31,32);(H,6,7)
InChIKeySKGINFCXLCGSIF-UHFFFAOYSA-N
XLogP5.44
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 155544327) is 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CC(C)(C)c1ccc(CN(Cc2ccc3ccn(CC(=O)O)c3c2)S(=O)(=O)c2cccnc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SKGINFCXLCGSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S.C2HF3O2/c1-27(2,3)23-10-7-20(8-11-23)17-30(35(33,34)24-5-4-13-28-16-24)18-21-6-9-22-12-14-29(19-26(31)32)25(22)15-21;3-2(4,5)1(6)7/h4-16H,17-19H2,1-3H3,(H,31,32);(H,6,7).
What are the key properties of 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 605.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).