2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate

C32H35F3N4O4 — CID 122195150

IUPAC2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N4O4/c1-19(2)39(20(3)4)12-13-43-30(40)23-7-9-29(42-5)28(17-23)38-31(41)37-26-16-24(15-25(18-26)32(33,34)35)21-6-8-27-22(14-21)10-11-36-27/h6-11,14-20,36H,12-13H2,1-5H3,(H2,37,38,41)
InChIKeyBWSNTJGZTCFVEZ-UHFFFAOYSA-N
MW596.65 g/mol
LogP7.78
Rot. Bonds10

About 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate

2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate (PubChem CID 122195150) has the molecular formula C32H35F3N4O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
PubChem CID122195150
Molecular FormulaC32H35F3N4O4
Molecular Weight596.65 g/mol
Exact Mass596.26
IUPAC Name2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H35F3N4O4/c1-19(2)39(20(3)4)12-13-43-30(40)23-7-9-29(42-5)28(17-23)38-31(41)37-26-16-24(15-25(18-26)32(33,34)35)21-6-8-27-22(14-21)10-11-36-27/h6-11,14-20,36H,12-13H2,1-5H3,(H2,37,38,41)
InChIKeyBWSNTJGZTCFVEZ-UHFFFAOYSA-N
XLogP7.78
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate (CID 122195150) is 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate is COc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate?
The InChIKey is BWSNTJGZTCFVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O4/c1-19(2)39(20(3)4)12-13-43-30(40)23-7-9-29(42-5)28(17-23)38-31(41)37-26-16-24(15-25(18-26)32(33,34)35)21-6-8-27-22(14-21)10-11-36-27/h6-11,14-20,36H,12-13H2,1-5H3,(H2,37,38,41).
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate?
2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate has a molecular weight of 596.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 122195150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).