3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one

C21H28ClN3O — CID 70745367

IUPAC3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)[C@H]1CCCCN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C1
InChIInChI=1S/C21H28ClN3O/c1-24(2)19-5-3-4-14-25(15-19)21(26)13-11-18-10-12-20(23-18)16-6-8-17(22)9-7-16/h6-10,12,19,23H,3-5,11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyZXLIHTBYICXEIX-IBGZPJMESA-N
MW373.93 g/mol
LogP4.21
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one

3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one (PubChem CID 70745367) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
PubChem CID70745367
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC Name3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
SMILESCN(C)[C@H]1CCCCN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C1
InChIInChI=1S/C21H28ClN3O/c1-24(2)19-5-3-4-14-25(15-19)21(26)13-11-18-10-12-20(23-18)16-6-8-17(22)9-7-16/h6-10,12,19,23H,3-5,11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyZXLIHTBYICXEIX-IBGZPJMESA-N
XLogP4.21
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one (CID 70745367) is 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one is CN(C)[C@H]1CCCCN(C(=O)CCc2ccc(-c3ccc(Cl)cc3)[nH]2)C1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
The InChIKey is ZXLIHTBYICXEIX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-24(2)19-5-3-4-14-25(15-19)21(26)13-11-18-10-12-20(23-18)16-6-8-17(22)9-7-16/h6-10,12,19,23H,3-5,11,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one?
3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one has a molecular weight of 373.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one is sourced from PubChem (CID 70745367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).