5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid

C27H27ClF3N5O5S — CID 19079550

IUPAC5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C27H27ClF3N5O5S/c1-15(33-13-24(37)19-10-21(28)25(32)34-12-19)7-16-5-6-22-18(8-16)11-23(26(38)39)36(22)14-17-3-2-4-20(9-17)35-42(40,41)27(29,30)31/h2-6,8-12,15,24,33,35,37H,7,13-14H2,1H3,(H2,32,34)(H,38,39)
InChIKeyNDIZGQGCVDUXPW-UHFFFAOYSA-N
MW626.06 g/mol
LogP4.53
Rot. Bonds11

About 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid

5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 19079550) has the molecular formula C27H27ClF3N5O5S and a molecular weight of 626.06 g/mol. Its IUPAC name is 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
PubChem CID19079550
Molecular FormulaC27H27ClF3N5O5S
Molecular Weight626.06 g/mol
Exact Mass625.14
IUPAC Name5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C27H27ClF3N5O5S/c1-15(33-13-24(37)19-10-21(28)25(32)34-12-19)7-16-5-6-22-18(8-16)11-23(26(38)39)36(22)14-17-3-2-4-20(9-17)35-42(40,41)27(29,30)31/h2-6,8-12,15,24,33,35,37H,7,13-14H2,1H3,(H2,32,34)(H,38,39)
InChIKeyNDIZGQGCVDUXPW-UHFFFAOYSA-N
XLogP4.53
TPSA159.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.06
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic 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 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid (CID 19079550) is 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is CC(Cc1ccc2c(c1)cc(C(=O)O)n2Cc1cccc(NS(=O)(=O)C(F)(F)F)c1)NCC(O)c1cnc(N)c(Cl)c1.
What is the InChIKey of 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is NDIZGQGCVDUXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O5S/c1-15(33-13-24(37)19-10-21(28)25(32)34-12-19)7-16-5-6-22-18(8-16)11-23(26(38)39)36(22)14-17-3-2-4-20(9-17)35-42(40,41)27(29,30)31/h2-6,8-12,15,24,33,35,37H,7,13-14H2,1H3,(H2,32,34)(H,38,39).
What are the key properties of 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid?
5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 626.06 g/mol, XLogP of 4.53, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(6-amino-5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]propyl]-1-[[3-(trifluoromethylsulfonylamino)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 19079550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).