methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C28H28FN3O3 — CID 58306605

IUPACmethyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)cc3ccn(Cc4cc5ccccc5cn4)c23)CC1
InChIInChI=1S/C28H28FN3O3/c1-35-28(34)19-8-6-18(7-9-19)15-31-27(33)25-14-23(29)12-21-10-11-32(26(21)25)17-24-13-20-4-2-3-5-22(20)16-30-24/h2-5,10-14,16,18-19H,6-9,15,17H2,1H3,(H,31,33)
InChIKeyFSIUQFUCUOLNJY-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.09
Rot. Bonds6

About methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 58306605) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID58306605
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Namemethyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNC(=O)c2cc(F)cc3ccn(Cc4cc5ccccc5cn4)c23)CC1
InChIInChI=1S/C28H28FN3O3/c1-35-28(34)19-8-6-18(7-9-19)15-31-27(33)25-14-23(29)12-21-10-11-32(26(21)25)17-24-13-20-4-2-3-5-22(20)16-30-24/h2-5,10-14,16,18-19H,6-9,15,17H2,1H3,(H,31,33)
InChIKeyFSIUQFUCUOLNJY-UHFFFAOYSA-N
XLogP5.09
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 58306605) is methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNC(=O)c2cc(F)cc3ccn(Cc4cc5ccccc5cn4)c23)CC1.
What is the InChIKey of methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FSIUQFUCUOLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-35-28(34)19-8-6-18(7-9-19)15-31-27(33)25-14-23(29)12-21-10-11-32(26(21)25)17-24-13-20-4-2-3-5-22(20)16-30-24/h2-5,10-14,16,18-19H,6-9,15,17H2,1H3,(H,31,33).
What are the key properties of methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58306605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).