2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid

C25H27ClF3NO4 — CID 121282071

IUPAC2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)C(C)(Cl)C2C(CC(=O)O)CCN32)cc1C(F)(F)F
InChIInChI=1S/C25H27ClF3NO4/c1-14(2)34-21-7-4-15(10-19(21)25(27,28)29)13-33-17-5-6-20-18(12-17)24(3,26)23-16(11-22(31)32)8-9-30(20)23/h4-7,10,12,14,16,23H,8-9,11,13H2,1-3H3,(H,31,32)
InChIKeyLDEIFLBFULJCRR-UHFFFAOYSA-N
MW497.94 g/mol
LogP6.21
Rot. Bonds7

About 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 121282071) has the molecular formula C25H27ClF3NO4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID121282071
Molecular FormulaC25H27ClF3NO4
Molecular Weight497.94 g/mol
Exact Mass497.16
IUPAC Name2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)C(C)(Cl)C2C(CC(=O)O)CCN32)cc1C(F)(F)F
InChIInChI=1S/C25H27ClF3NO4/c1-14(2)34-21-7-4-15(10-19(21)25(27,28)29)13-33-17-5-6-20-18(12-17)24(3,26)23-16(11-22(31)32)8-9-30(20)23/h4-7,10,12,14,16,23H,8-9,11,13H2,1-3H3,(H,31,32)
InChIKeyLDEIFLBFULJCRR-UHFFFAOYSA-N
XLogP6.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid (CID 121282071) is 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid is CC(C)Oc1ccc(COc2ccc3c(c2)C(C)(Cl)C2C(CC(=O)O)CCN32)cc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is LDEIFLBFULJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO4/c1-14(2)34-21-7-4-15(10-19(21)25(27,28)29)13-33-17-5-6-20-18(12-17)24(3,26)23-16(11-22(31)32)8-9-30(20)23/h4-7,10,12,14,16,23H,8-9,11,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 497.94 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-4-methyl-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,3a-tetrahydropyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 121282071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).