methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate

C26H24F3N3O5 — CID 90034766

IUPACmethyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1C(C)(C)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O5/c1-25(2)14-32(22-20(33)13-12-17(21(22)25)23(34)36-3)19-7-5-4-6-18(19)31-24(35)30-15-8-10-16(11-9-15)37-26(27,28)29/h4-13,33H,14H2,1-3H3,(H2,30,31,35)
InChIKeySRVZXCOJAMRVLE-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.15
Rot. Bonds5

About methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate

methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate (PubChem CID 90034766) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate
PubChem CID90034766
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Namemethyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate
SMILESCOC(=O)c1ccc(O)c2c1C(C)(C)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3N3O5/c1-25(2)14-32(22-20(33)13-12-17(21(22)25)23(34)36-3)19-7-5-4-6-18(19)31-24(35)30-15-8-10-16(11-9-15)37-26(27,28)29/h4-13,33H,14H2,1-3H3,(H2,30,31,35)
InChIKeySRVZXCOJAMRVLE-UHFFFAOYSA-N
XLogP6.15
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate?
The IUPAC name of methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate (CID 90034766) is methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate?
The canonical SMILES for methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate is COC(=O)c1ccc(O)c2c1C(C)(C)CN2c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate?
The InChIKey is SRVZXCOJAMRVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-25(2)14-32(22-20(33)13-12-17(21(22)25)23(34)36-3)19-7-5-4-6-18(19)31-24(35)30-15-8-10-16(11-9-15)37-26(27,28)29/h4-13,33H,14H2,1-3H3,(H2,30,31,35).
What are the key properties of methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate?
methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate has a molecular weight of 515.49 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-3,3-dimethyl-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-2H-indole-4-carboxylate is sourced from PubChem (CID 90034766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).