3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid

C29H26ClF3N2O5 — CID 68964379

IUPAC3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCC(C)C(=O)O)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C29H26ClF3N2O5/c1-16(2)39-20-10-6-19(7-11-20)35-24-13-12-22(40-21-8-4-18(5-9-21)29(31,32)33)14-23(24)25(30)26(35)27(36)34-15-17(3)28(37)38/h4-14,16-17H,15H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPJIJYWMYMPFMHE-UHFFFAOYSA-N
MW574.98 g/mol
LogP7.33
Rot. Bonds9

About 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid

3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 68964379) has the molecular formula C29H26ClF3N2O5 and a molecular weight of 574.98 g/mol. Its IUPAC name is 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID68964379
Molecular FormulaC29H26ClF3N2O5
Molecular Weight574.98 g/mol
Exact Mass574.15
IUPAC Name3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCC(C)C(=O)O)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C29H26ClF3N2O5/c1-16(2)39-20-10-6-19(7-11-20)35-24-13-12-22(40-21-8-4-18(5-9-21)29(31,32)33)14-23(24)25(30)26(35)27(36)34-15-17(3)28(37)38/h4-14,16-17H,15H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPJIJYWMYMPFMHE-UHFFFAOYSA-N
XLogP7.33
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
CID 11548275
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
CID 69242739
2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
CID 66657650
2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
CID 66706004
ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657600
ethyl 3-chloro-5-(4-chlorophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 69242063
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid
CID 69242701
5-(2-bicyclo[2.2.1]heptanyl)-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylic acid
CID 69240400
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 11541566
azane;(2R)-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 162540820
tert-butyl N-[2-[[1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carbonyl]amino]ethyl]carbamate
CID 68967479

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid (CID 68964379) is 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)Oc1ccc(-n2c(C(=O)NCC(C)C(=O)O)c(Cl)c3cc(Oc4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is PJIJYWMYMPFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O5/c1-16(2)39-20-10-6-19(7-11-20)35-24-13-12-22(40-21-8-4-18(5-9-21)29(31,32)33)14-23(24)25(30)26(35)27(36)34-15-17(3)28(37)38/h4-14,16-17H,15H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid?
3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 574.98 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 68964379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).