4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C28H26F3N3O3 — CID 58306859

IUPAC4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cnccc34)c12
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)22-12-19-9-11-34(16-21-3-1-2-20-15-32-10-8-23(20)21)25(19)24(13-22)26(35)33-14-17-4-6-18(7-5-17)27(36)37/h1-3,8-13,15,17-18H,4-7,14,16H2,(H,33,35)(H,36,37)
InChIKeyPENQZPTXZRVQCN-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.88
Rot. Bonds6

About 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 58306859) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID58306859
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cnccc34)c12
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)22-12-19-9-11-34(16-21-3-1-2-20-15-32-10-8-23(20)21)25(19)24(13-22)26(35)33-14-17-4-6-18(7-5-17)27(36)37/h1-3,8-13,15,17-18H,4-7,14,16H2,(H,33,35)(H,36,37)
InChIKeyPENQZPTXZRVQCN-UHFFFAOYSA-N
XLogP5.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 58306859) is 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)c1cc(C(F)(F)F)cc2ccn(Cc3cccc4cnccc34)c12.
What is the InChIKey of 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PENQZPTXZRVQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)22-12-19-9-11-34(16-21-3-1-2-20-15-32-10-8-23(20)21)25(19)24(13-22)26(35)33-14-17-4-6-18(7-5-17)27(36)37/h1-3,8-13,15,17-18H,4-7,14,16H2,(H,33,35)(H,36,37).
What are the key properties of 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(isoquinolin-5-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58306859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).