3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

C19H23ClN2O3 — CID 56892978

IUPAC3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C19H23ClN2O3/c20-15-3-1-13(2-4-15)17-7-5-16(21-17)6-8-19(25)22-10-9-14(12-23)18(24)11-22/h1-5,7,14,18,21,23-24H,6,8-12H2/t14-,18-/m1/s1
InChIKeyDVGQYLZNIWCZRZ-RDTXWAMCSA-N
MW362.86 g/mol
LogP2.47
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 56892978) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
PubChem CID56892978
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC[C@H](CO)[C@H](O)C1
InChIInChI=1S/C19H23ClN2O3/c20-15-3-1-13(2-4-15)17-7-5-16(21-17)6-8-19(25)22-10-9-14(12-23)18(24)11-22/h1-5,7,14,18,21,23-24H,6,8-12H2/t14-,18-/m1/s1
InChIKeyDVGQYLZNIWCZRZ-RDTXWAMCSA-N
XLogP2.47
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one (CID 56892978) is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one is O=C(CCc1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC[C@H](CO)[C@H](O)C1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is DVGQYLZNIWCZRZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c20-15-3-1-13(2-4-15)17-7-5-16(21-17)6-8-19(25)22-10-9-14(12-23)18(24)11-22/h1-5,7,14,18,21,23-24H,6,8-12H2/t14-,18-/m1/s1.
What are the key properties of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 362.86 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56892978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).