2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc

C24H22ClF3NO4Zn- — CID 53378133

IUPAC2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)[O-])cc1C(F)(F)F.[Zn]
InChIInChI=1S/C24H23ClF3NO4.Zn/c1-13(2)33-20-6-3-14(9-18(20)24(26,27)28)12-32-16-4-5-19-17(11-16)22(25)23-15(10-21(30)31)7-8-29(19)23;/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,30,31);/p-1/t15-;/m1./s1
InChIKeyWFSFFEYCBVZBFD-XFULWGLBSA-M
MW546.28 g/mol
LogP5.30
Rot. Bonds7

About 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc

2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc (PubChem CID 53378133) has the molecular formula C24H22ClF3NO4Zn- and a molecular weight of 546.28 g/mol. Its IUPAC name is 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc.

Molecular Properties

Compound Name2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc
PubChem CID53378133
Molecular FormulaC24H22ClF3NO4Zn-
Molecular Weight546.28 g/mol
Exact Mass544.05
IUPAC Name2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)[O-])cc1C(F)(F)F.[Zn]
InChIInChI=1S/C24H23ClF3NO4.Zn/c1-13(2)33-20-6-3-14(9-18(20)24(26,27)28)12-32-16-4-5-19-17(11-16)22(25)23-15(10-21(30)31)7-8-29(19)23;/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,30,31);/p-1/t15-;/m1./s1
InChIKeyWFSFFEYCBVZBFD-XFULWGLBSA-M
XLogP5.30
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.28
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

potassium;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;acetate
CID 172717433
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 53378131
ethyl 2-[6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 78032757
2-[(3R)-6-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-4-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 67249209
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
tert-butyl 2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 67251754
5-[(4-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl)oxymethyl]-2-propan-2-yloxybenzonitrile
CID 141434160
2-[(1S)-8-[(3-cyano-4-propan-2-yloxyphenyl)methoxy]-10-methyl-1,2,3,4-tetrahydropyrazino[1,2-a]indol-1-yl]acetic acid
CID 66852368
4-(methoxymethyl)-1-propan-2-yloxy-2-(trifluoromethyl)benzene
CID 168922264
2-[6-[[4-carbamoyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329583
2-[6-[[4-cyano-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 58329614
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc?
The IUPAC name of 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc (CID 53378133) is 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc.
What is the SMILES notation for 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc?
The canonical SMILES for 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc is CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CC[C@@H]2CC(=O)[O-])cc1C(F)(F)F.[Zn].
What is the InChIKey of 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc?
The InChIKey is WFSFFEYCBVZBFD-XFULWGLBSA-M. The full InChI is InChI=1S/C24H23ClF3NO4.Zn/c1-13(2)33-20-6-3-14(9-18(20)24(26,27)28)12-32-16-4-5-19-17(11-16)22(25)23-15(10-21(30)31)7-8-29(19)23;/h3-6,9,11,13,15H,7-8,10,12H2,1-2H3,(H,30,31);/p-1/t15-;/m1./s1.
What are the key properties of 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc?
2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc has a molecular weight of 546.28 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-chloro-6-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate;zinc is sourced from PubChem (CID 53378133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).