4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid

C38H32F6N4O5 — CID 159349789

IUPAC4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESCCc1cc(-n2ccc3cc(N(C)C)c(C(F)(F)F)cc32)ccc1C(=O)O.CNc1cc2c(C=O)cn(-c3ccc(C(=O)O)cc3)c2cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2.C18H13F3N2O3/c1-4-12-9-14(5-6-15(12)19(26)27)25-8-7-13-10-18(24(2)3)16(11-17(13)25)20(21,22)23;1-22-15-6-13-11(9-24)8-23(16(13)7-14(15)18(19,20)21)12-4-2-10(3-5-12)17(25)26/h5-11H,4H2,1-3H3,(H,26,27);2-9,22H,1H3,(H,25,26)
InChIKeyLHEKKWOJQBBCQE-UHFFFAOYSA-N
MW738.69 g/mol
LogP9.18
Rot. Bonds8

About 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid

4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid (PubChem CID 159349789) has the molecular formula C38H32F6N4O5 and a molecular weight of 738.69 g/mol. Its IUPAC name is 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid
PubChem CID159349789
Molecular FormulaC38H32F6N4O5
Molecular Weight738.69 g/mol
Exact Mass738.23
IUPAC Name4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid
SMILESCCc1cc(-n2ccc3cc(N(C)C)c(C(F)(F)F)cc32)ccc1C(=O)O.CNc1cc2c(C=O)cn(-c3ccc(C(=O)O)cc3)c2cc1C(F)(F)F
InChIInChI=1S/C20H19F3N2O2.C18H13F3N2O3/c1-4-12-9-14(5-6-15(12)19(26)27)25-8-7-13-10-18(24(2)3)16(11-17(13)25)20(21,22)23;1-22-15-6-13-11(9-24)8-23(16(13)7-14(15)18(19,20)21)12-4-2-10(3-5-12)17(25)26/h5-11H,4H2,1-3H3,(H,26,27);2-9,22H,1H3,(H,25,26)
InChIKeyLHEKKWOJQBBCQE-UHFFFAOYSA-N
XLogP9.18
TPSA116.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.69
LogP ≤ 59.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[[3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carbonyl]amino]-2-methyl-propanoyl]amino]-1-methyl-indole-2-carboxylic acid
CID 54586606
3-[[6-[1-[(4-Fluorophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 56589588
5-[[2-[[3-Cyclopentyl-1-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452105
3-[[6-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682141
3-[[6-[1-[(3-Ethoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682143
3-[[6-[1-[(3-Carbamoylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682144
3-[[5-[1-[(3-Carboxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682145
3-[[6-[1-[[4-(Trifluoromethyl)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682149
3-[[6-[1-[(3-Fluoro-5-methoxycarbonylphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998971
3-[[6-[1-[(3-Acetamidophenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998992
CID 146000258
CID 146000258
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 146000259

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid (CID 159349789) is 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid is CCc1cc(-n2ccc3cc(N(C)C)c(C(F)(F)F)cc32)ccc1C(=O)O.CNc1cc2c(C=O)cn(-c3ccc(C(=O)O)cc3)c2cc1C(F)(F)F.
What is the InChIKey of 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid?
The InChIKey is LHEKKWOJQBBCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2.C18H13F3N2O3/c1-4-12-9-14(5-6-15(12)19(26)27)25-8-7-13-10-18(24(2)3)16(11-17(13)25)20(21,22)23;1-22-15-6-13-11(9-24)8-23(16(13)7-14(15)18(19,20)21)12-4-2-10(3-5-12)17(25)26/h5-11H,4H2,1-3H3,(H,26,27);2-9,22H,1H3,(H,25,26).
What are the key properties of 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid?
4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid has a molecular weight of 738.69 g/mol, XLogP of 9.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylamino)-6-(trifluoromethyl)indol-1-yl]-2-ethylbenzoic acid;4-[3-formyl-5-(methylamino)-6-(trifluoromethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 159349789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).