1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C25H28Cl2N4O2 — CID 67310643

IUPAC1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nnc(C(C)C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)cc1
InChIInChI=1S/C25H28Cl2N4O2/c1-14(2)25-29-28-15(3)31(25)17-4-6-19(7-5-17)33-24-21-10-16(26)11-22(27)20(21)12-23(24)30-9-8-18(32)13-30/h4-7,10-11,14,18,23-24,32H,8-9,12-13H2,1-3H3/t18?,23-,24-/m0/s1
InChIKeyXGNOZRVNOUVMDK-JUQRWGLSSA-N
MW487.43 g/mol
LogP5.12
Rot. Bonds5

About 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67310643) has the molecular formula C25H28Cl2N4O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID67310643
Molecular FormulaC25H28Cl2N4O2
Molecular Weight487.43 g/mol
Exact Mass486.16
IUPAC Name1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nnc(C(C)C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)cc1
InChIInChI=1S/C25H28Cl2N4O2/c1-14(2)25-29-28-15(3)31(25)17-4-6-19(7-5-17)33-24-21-10-16(26)11-22(27)20(21)12-23(24)30-9-8-18(32)13-30/h4-7,10-11,14,18,23-24,32H,8-9,12-13H2,1-3H3/t18?,23-,24-/m0/s1
InChIKeyXGNOZRVNOUVMDK-JUQRWGLSSA-N
XLogP5.12
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67310643) is 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1nnc(C(C)C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)cc1.
What is the InChIKey of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is XGNOZRVNOUVMDK-JUQRWGLSSA-N. The full InChI is InChI=1S/C25H28Cl2N4O2/c1-14(2)25-29-28-15(3)31(25)17-4-6-19(7-5-17)33-24-21-10-16(26)11-22(27)20(21)12-23(24)30-9-8-18(32)13-30/h4-7,10-11,14,18,23-24,32H,8-9,12-13H2,1-3H3/t18?,23-,24-/m0/s1.
What are the key properties of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 487.43 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-4,6-dichloro-1-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67310643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).