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

C32H35F3N4O5 — CID 122195151

IUPAC2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F
InChIInChI=1S/C32H35F3N4O5/c1-19(2)39(20(3)4)14-15-43-30(40)24-8-10-28(42-5)26(18-24)37-31(41)38-27-17-22(7-11-29(27)44-32(33,34)35)21-6-9-25-23(16-21)12-13-36-25/h6-13,16-20,36H,14-15H2,1-5H3,(H2,37,38,41)
InChIKeyCWCOWNRFOFLJPX-UHFFFAOYSA-N
MW612.65 g/mol
LogP7.66
Rot. Bonds11

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

2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (PubChem CID 122195151) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
PubChem CID122195151
Molecular FormulaC32H35F3N4O5
Molecular Weight612.65 g/mol
Exact Mass612.26
IUPAC Name2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F
InChIInChI=1S/C32H35F3N4O5/c1-19(2)39(20(3)4)14-15-43-30(40)24-8-10-28(42-5)26(18-24)37-31(41)38-27-17-22(7-11-29(27)44-32(33,34)35)21-6-9-25-23(16-21)12-13-36-25/h6-13,16-20,36H,14-15H2,1-5H3,(H2,37,38,41)
InChIKeyCWCOWNRFOFLJPX-UHFFFAOYSA-N
XLogP7.66
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate (CID 122195151) is 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is COc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2ccc3[nH]ccc3c2)ccc1OC(F)(F)F.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
The InChIKey is CWCOWNRFOFLJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-19(2)39(20(3)4)14-15-43-30(40)24-8-10-28(42-5)26(18-24)37-31(41)38-27-17-22(7-11-29(27)44-32(33,34)35)21-6-9-25-23(16-21)12-13-36-25/h6-13,16-20,36H,14-15H2,1-5H3,(H2,37,38,41).
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate?
2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate has a molecular weight of 612.65 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate is sourced from PubChem (CID 122195151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).