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

C26H21ClF3N3O4 — CID 11548275

IUPAC2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCC(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C26H21ClF3N3O4/c1-14(2)37-18-7-5-17(6-8-18)33-21-10-3-15(20-9-4-16(12-31-20)26(28,29)30)11-19(21)23(27)24(33)25(36)32-13-22(34)35/h3-12,14H,13H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyRCHJKAJAXJTWRK-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.97
Rot. Bonds7

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

2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid (PubChem CID 11548275) has the molecular formula C26H21ClF3N3O4 and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
PubChem CID11548275
Molecular FormulaC26H21ClF3N3O4
Molecular Weight531.92 g/mol
Exact Mass531.12
IUPAC Name2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid
SMILESCC(C)Oc1ccc(-n2c(C(=O)NCC(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1
InChIInChI=1S/C26H21ClF3N3O4/c1-14(2)37-18-7-5-17(6-8-18)33-21-10-3-15(20-9-4-16(12-31-20)26(28,29)30)11-19(21)23(27)24(33)25(36)32-13-22(34)35/h3-12,14H,13H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyRCHJKAJAXJTWRK-UHFFFAOYSA-N
XLogP5.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid (CID 11548275) is 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid is CC(C)Oc1ccc(-n2c(C(=O)NCC(=O)O)c(Cl)c3cc(-c4ccc(C(F)(F)F)cn4)ccc32)cc1.
What is the InChIKey of 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid?
The InChIKey is RCHJKAJAXJTWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4/c1-14(2)37-18-7-5-17(6-8-18)33-21-10-3-15(20-9-4-16(12-31-20)26(28,29)30)11-19(21)23(27)24(33)25(36)32-13-22(34)35/h3-12,14H,13H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid?
2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid has a molecular weight of 531.92 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[5-(trifluoromethyl)-2-pyridinyl]indole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11548275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).