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

C21H21Cl2N5O2 — CID 58393605

IUPAC(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nnnn1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-24-25-26-28(12)14-2-4-16(5-3-14)30-21-18-8-13(22)9-19(23)17(18)10-20(21)27-7-6-15(29)11-27/h2-5,8-9,15,20-21,29H,6-7,10-11H2,1H3/t15-,20+,21+/m1/s1
InChIKeySZVMIQFXXLCGKY-NQERJWCQSA-N
MW446.34 g/mol
LogP3.39
Rot. Bonds4

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

(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 58393605) has the molecular formula C21H21Cl2N5O2 and a molecular weight of 446.34 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID58393605
Molecular FormulaC21H21Cl2N5O2
Molecular Weight446.34 g/mol
Exact Mass445.11
IUPAC Name(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nnnn1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C21H21Cl2N5O2/c1-12-24-25-26-28(12)14-2-4-16(5-3-14)30-21-18-8-13(22)9-19(23)17(18)10-20(21)27-7-6-15(29)11-27/h2-5,8-9,15,20-21,29H,6-7,10-11H2,1H3/t15-,20+,21+/m1/s1
InChIKeySZVMIQFXXLCGKY-NQERJWCQSA-N
XLogP3.39
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-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 (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (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) is (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1nnnn1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is SZVMIQFXXLCGKY-NQERJWCQSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-12-24-25-26-28(12)14-2-4-16(5-3-14)30-21-18-8-13(22)9-19(23)17(18)10-20(21)27-7-6-15(29)11-27/h2-5,8-9,15,20-21,29H,6-7,10-11H2,1H3/t15-,20+,21+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 446.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-4,6-dichloro-1-[4-(5-methyltetrazol-1-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58393605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).