3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

C36H29F3N4O3 — CID 91152184

IUPAC3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(C(Cc3ccncc3)c3ccncc3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C36H29F3N4O3/c1-22(2)46-28-7-5-27(6-8-28)43-32-10-3-25(31-9-4-26(21-42-31)36(37,38)39)20-30(32)33(34(43)35(44)45)29(24-13-17-41-18-14-24)19-23-11-15-40-16-12-23/h3-18,20-22,29H,19H2,1-2H3,(H,44,45)
InChIKeyTYXKMGQRYUDPSU-UHFFFAOYSA-N
MW622.65 g/mol
LogP8.36
Rot. Bonds9

About 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid

3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (PubChem CID 91152184) has the molecular formula C36H29F3N4O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
PubChem CID91152184
Molecular FormulaC36H29F3N4O3
Molecular Weight622.65 g/mol
Exact Mass622.22
IUPAC Name3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)O)c(C(Cc3ccncc3)c3ccncc3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C36H29F3N4O3/c1-22(2)46-28-7-5-27(6-8-28)43-32-10-3-25(31-9-4-26(21-42-31)36(37,38)39)20-30(32)33(34(43)35(44)45)29(24-13-17-41-18-14-24)19-23-11-15-40-16-12-23/h3-18,20-22,29H,19H2,1-2H3,(H,44,45)
InChIKeyTYXKMGQRYUDPSU-UHFFFAOYSA-N
XLogP8.36
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
CID 11797989
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
4-(3-Ethoxyphenyl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212127
4-(3-Ethoxyphenyl)-1-(2-phenoxyethyl)pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 71212562
3-{4-[1-(2-ethoxyethyl)-5-methoxy-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 11373970
Ethyl 4-(methoxymethyl)-9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
CID 14531173
1-[7-(Quinolin-2-ylmethoxy)-naphthalen-2-ylmethyl]-1H-indole-5-carboxylic acid
CID 44352384
1-ethoxycarbonyl-5,6-dimethyl-9-hydroxy-6H-pyrido[4,3-b]carbazole
CID 10246273
4-(3-Cyano-6-fluoro-5-propan-2-yloxyindol-1-yl)benzoic acid
CID 58437378
6-[(6-Fluoro-5-methoxy-2-pyridin-3-ylindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 69670812
3-[(5-Methoxy-2-pyridin-3-ylindol-1-yl)methyl]benzoic acid
CID 69671242

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The IUPAC name of 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid (CID 91152184) is 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is CC(C)Oc1ccc(-n2c(C(=O)O)c(C(Cc3ccncc3)c3ccncc3)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
The InChIKey is TYXKMGQRYUDPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N4O3/c1-22(2)46-28-7-5-27(6-8-28)43-32-10-3-25(31-9-4-26(21-42-31)36(37,38)39)20-30(32)33(34(43)35(44)45)29(24-13-17-41-18-14-24)19-23-11-15-40-16-12-23/h3-18,20-22,29H,19H2,1-2H3,(H,44,45).
What are the key properties of 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid?
3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid has a molecular weight of 622.65 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dipyridin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carboxylic acid is sourced from PubChem (CID 91152184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).