4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid

C29H22F3N3O3 — CID 58306592

IUPAC4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22F3N3O3/c1-17(18-6-8-19(9-7-18)28(37)38)34-27(36)25-14-23(29(30,31)32)12-21-10-11-35(26(21)25)16-24-13-20-4-2-3-5-22(20)15-33-24/h2-15,17H,16H2,1H3,(H,34,36)(H,37,38)/t17-/m0/s1
InChIKeyULDWWOORXBJPOM-KRWDZBQOSA-N
MW517.51 g/mol
LogP6.45
Rot. Bonds6

About 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 58306592) has the molecular formula C29H22F3N3O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID58306592
Molecular FormulaC29H22F3N3O3
Molecular Weight517.51 g/mol
Exact Mass517.16
IUPAC Name4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C29H22F3N3O3/c1-17(18-6-8-19(9-7-18)28(37)38)34-27(36)25-14-23(29(30,31)32)12-21-10-11-35(26(21)25)16-24-13-20-4-2-3-5-22(20)15-33-24/h2-15,17H,16H2,1H3,(H,34,36)(H,37,38)/t17-/m0/s1
InChIKeyULDWWOORXBJPOM-KRWDZBQOSA-N
XLogP6.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 58306592) is 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(F)(F)F)cc2ccn(Cc3cc4ccccc4cn3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ULDWWOORXBJPOM-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22F3N3O3/c1-17(18-6-8-19(9-7-18)28(37)38)34-27(36)25-14-23(29(30,31)32)12-21-10-11-35(26(21)25)16-24-13-20-4-2-3-5-22(20)15-33-24/h2-15,17H,16H2,1H3,(H,34,36)(H,37,38)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 517.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-(isoquinolin-3-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 58306592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).