ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate

C25H20ClF3N4O3 — CID 71221370

IUPACethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2N1
InChIInChI=1S/C25H20ClF3N4O3/c1-2-35-23(34)21-10-13-9-17(7-8-19(13)31-21)36-16-5-3-15(4-6-16)30-24-32-20-12-14(25(27,28)29)11-18(26)22(20)33-24/h3-9,11-12,21,31H,2,10H2,1H3,(H2,30,32,33)
InChIKeyYBCFUICGNKKBEI-UHFFFAOYSA-N
MW516.91 g/mol
LogP6.67
Rot. Bonds6

About ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate

ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 71221370) has the molecular formula C25H20ClF3N4O3 and a molecular weight of 516.91 g/mol. Its IUPAC name is ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID71221370
Molecular FormulaC25H20ClF3N4O3
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC Nameethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2N1
InChIInChI=1S/C25H20ClF3N4O3/c1-2-35-23(34)21-10-13-9-17(7-8-19(13)31-21)36-16-5-3-15(4-6-16)30-24-32-20-12-14(25(27,28)29)11-18(26)22(20)33-24/h3-9,11-12,21,31H,2,10H2,1H3,(H2,30,32,33)
InChIKeyYBCFUICGNKKBEI-UHFFFAOYSA-N
XLogP6.67
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate (CID 71221370) is ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)C1Cc2cc(Oc3ccc(Nc4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)cc3)ccc2N1.
What is the InChIKey of ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is YBCFUICGNKKBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O3/c1-2-35-23(34)21-10-13-9-17(7-8-19(13)31-21)36-16-5-3-15(4-6-16)30-24-32-20-12-14(25(27,28)29)11-18(26)22(20)33-24/h3-9,11-12,21,31H,2,10H2,1H3,(H2,30,32,33).
What are the key properties of ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate?
ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 516.91 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenoxy]-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 71221370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).