ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

C26H22F3IN2O3 — CID 69492242

IUPACethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1I
InChIInChI=1S/C26H22F3IN2O3/c1-4-34-25(33)24-23(30)22-20(32-24)12-10-18(19-11-7-16(13-31-19)26(27,28)29)21(22)15-5-8-17(9-6-15)35-14(2)3/h5-14,32H,4H2,1-3H3
InChIKeyNSGGPYDHCXXYSY-UHFFFAOYSA-N
MW594.37 g/mol
LogP7.48
Rot. Bonds6

About ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate

ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (PubChem CID 69492242) has the molecular formula C26H22F3IN2O3 and a molecular weight of 594.37 g/mol. Its IUPAC name is ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
PubChem CID69492242
Molecular FormulaC26H22F3IN2O3
Molecular Weight594.37 g/mol
Exact Mass594.06
IUPAC Nameethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1I
InChIInChI=1S/C26H22F3IN2O3/c1-4-34-25(33)24-23(30)22-20(32-24)12-10-18(19-11-7-16(13-31-19)26(27,28)29)21(22)15-5-8-17(9-6-15)35-14(2)3/h5-14,32H,4H2,1-3H3
InChIKeyNSGGPYDHCXXYSY-UHFFFAOYSA-N
XLogP7.48
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.37
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 69492243
3-(3-carboxypropyl)-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid
CID 69469487
3-chloro-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carbaldehyde
CID 87857054
ethyl 3-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carboxylate
CID 69382649
ethyl 3-[2,2-dimethylpropanoyl(methyl)amino]-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 69379470
acetyl chloride;ethyl 5-acetyloxy-3-(4-propan-2-yloxyphenyl)-1H-indole-2-carboxylate
CID 87803026
ethyl 2-(2-ethoxy-2-oxoethyl)-5-hydroxy-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
CID 69378945
ethyl 2-(3-tert-butylsulfanyl-5-methoxy-4-methyl-1H-indol-2-yl)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propanoate
CID 68640046
diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
ethyl 2-[2-chloro-5-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]propanoate
CID 139719044
ethyl 5-[(3-carbamoyl-2-pyridinyl)oxy]-2-(2-ethoxy-2-oxoethyl)-4-(4-propan-2-yloxyphenyl)-1H-indole-3-carboxylate
CID 69465383
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate (CID 69492242) is ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(-c3ccc(C(F)(F)F)cn3)c(-c3ccc(OC(C)C)cc3)c2c1I.
What is the InChIKey of ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
The InChIKey is NSGGPYDHCXXYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3IN2O3/c1-4-34-25(33)24-23(30)22-20(32-24)12-10-18(19-11-7-16(13-31-19)26(27,28)29)21(22)15-5-8-17(9-6-15)35-14(2)3/h5-14,32H,4H2,1-3H3.
What are the key properties of ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate?
ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate has a molecular weight of 594.37 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 69492242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).