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

C27H22ClF3N2O5 — CID 69380145

IUPAC2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid
SMILESCC(C)Oc1ccc(-c2c(Oc3ccc(C(F)(F)F)cc3)ccc3[nH]c(C(=O)NCC(=O)O)c(Cl)c23)cc1
InChIInChI=1S/C27H22ClF3N2O5/c1-14(2)37-17-7-3-15(4-8-17)22-20(38-18-9-5-16(6-10-18)27(29,30)31)12-11-19-23(22)24(28)25(33-19)26(36)32-13-21(34)35/h3-12,14,33H,13H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyVXIMWCSPPRQVNY-UHFFFAOYSA-N
MW546.93 g/mol
LogP6.90
Rot. Bonds8

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

2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid (PubChem CID 69380145) has the molecular formula C27H22ClF3N2O5 and a molecular weight of 546.93 g/mol. Its IUPAC name is 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid
PubChem CID69380145
Molecular FormulaC27H22ClF3N2O5
Molecular Weight546.93 g/mol
Exact Mass546.12
IUPAC Name2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid
SMILESCC(C)Oc1ccc(-c2c(Oc3ccc(C(F)(F)F)cc3)ccc3[nH]c(C(=O)NCC(=O)O)c(Cl)c23)cc1
InChIInChI=1S/C27H22ClF3N2O5/c1-14(2)37-17-7-3-15(4-8-17)22-20(38-18-9-5-16(6-10-18)27(29,30)31)12-11-19-23(22)24(28)25(33-19)26(36)32-13-21(34)35/h3-12,14,33H,13H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyVXIMWCSPPRQVNY-UHFFFAOYSA-N
XLogP6.90
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid (CID 69380145) is 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid is CC(C)Oc1ccc(-c2c(Oc3ccc(C(F)(F)F)cc3)ccc3[nH]c(C(=O)NCC(=O)O)c(Cl)c23)cc1.
What is the InChIKey of 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid?
The InChIKey is VXIMWCSPPRQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N2O5/c1-14(2)37-17-7-3-15(4-8-17)22-20(38-18-9-5-16(6-10-18)27(29,30)31)12-11-19-23(22)24(28)25(33-19)26(36)32-13-21(34)35/h3-12,14,33H,13H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid?
2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid has a molecular weight of 546.93 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]-1H-indole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 69380145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).