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

C26H30Cl2N4O2 — CID 67310324

IUPAC1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCCc1nnc(C(C)C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)cc1
InChIInChI=1S/C26H30Cl2N4O2/c1-4-24-29-30-26(15(2)3)32(24)17-5-7-19(8-6-17)34-25-21-11-16(27)12-22(28)20(21)13-23(25)31-10-9-18(33)14-31/h5-8,11-12,15,18,23,25,33H,4,9-10,13-14H2,1-3H3/t18?,23-,25-/m0/s1
InChIKeyWVFGHGDMJFOPAC-BOQFIEIISA-N
MW501.46 g/mol
LogP5.37
Rot. Bonds6

About 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67310324) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID67310324
Molecular FormulaC26H30Cl2N4O2
Molecular Weight501.46 g/mol
Exact Mass500.17
IUPAC Name1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCCc1nnc(C(C)C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC(O)C2)cc1
InChIInChI=1S/C26H30Cl2N4O2/c1-4-24-29-30-26(15(2)3)32(24)17-5-7-19(8-6-17)34-25-21-11-16(27)12-22(28)20(21)13-23(25)31-10-9-18(33)14-31/h5-8,11-12,15,18,23,25,33H,4,9-10,13-14H2,1-3H3/t18?,23-,25-/m0/s1
InChIKeyWVFGHGDMJFOPAC-BOQFIEIISA-N
XLogP5.37
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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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Related Compounds

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
(3R)-1-[(1S,2S)-4,6-dichloro-1-phenoxy-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 141341706
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393605
1-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-methylimidazol-2-one
CID 67310278
2-[4-[[(1S,2R)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 67311187
(3R)-1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58393493
1-[(1S,2S)-4,6-dichloro-1-(4-methylsulfonylphenoxy)-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67337392
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67337206
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 58394109
1-[(1S,2S)-4,6-dichloro-1-[5-(2-ethyl-4-methylimidazol-1-yl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310984
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-dimethylphenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67311481
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,3-difluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
CID 67310213

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67310324) is 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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-ethyl-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-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is CCc1nnc(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-ethyl-5-propan-2-yl-1,2,4-triazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is WVFGHGDMJFOPAC-BOQFIEIISA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-4-24-29-30-26(15(2)3)32(24)17-5-7-19(8-6-17)34-25-21-11-16(27)12-22(28)20(21)13-23(25)31-10-9-18(33)14-31/h5-8,11-12,15,18,23,25,33H,4,9-10,13-14H2,1-3H3/t18?,23-,25-/m0/s1.
What are the key properties of 1-[(1S,2S)-4,6-dichloro-1-[4-(3-ethyl-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-ethyl-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 501.46 g/mol, XLogP of 5.37, 6 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-ethyl-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 67310324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).