1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C18H22BrN3O2 — CID 120946815

IUPAC1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CNCC2O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C18H22BrN3O2/c1-11-6-16(18(24)21-9-13-8-20-10-17(13)23)12(2)22(11)15-5-3-4-14(19)7-15/h3-7,13,17,20,23H,8-10H2,1-2H3,(H,21,24)
InChIKeyFGARVEWTKLAIBX-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.17
Rot. Bonds4

About 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 120946815) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID120946815
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CNCC2O)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C18H22BrN3O2/c1-11-6-16(18(24)21-9-13-8-20-10-17(13)23)12(2)22(11)15-5-3-4-14(19)7-15/h3-7,13,17,20,23H,8-10H2,1-2H3,(H,21,24)
InChIKeyFGARVEWTKLAIBX-UHFFFAOYSA-N
XLogP2.17
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 120946815) is 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC2CNCC2O)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is FGARVEWTKLAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-11-6-16(18(24)21-9-13-8-20-10-17(13)23)12(2)22(11)15-5-3-4-14(19)7-15/h3-7,13,17,20,23H,8-10H2,1-2H3,(H,21,24).
What are the key properties of 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 392.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 120946815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).