N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide

C23H29BrN2O — CID 4242398

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CCC1CCCC1
InChIInChI=1S/C23H29BrN2O/c1-2-15-26(23(27)14-11-19-6-3-4-7-19)18-22-8-5-16-25(22)17-20-9-12-21(24)13-10-20/h2,5,8-10,12-13,16,19H,1,3-4,6-7,11,14-15,17-18H2
InChIKeyOLKFHGWMPZEYDE-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.78
Rot. Bonds9

About N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide (PubChem CID 4242398) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide
PubChem CID4242398
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CCC1CCCC1
InChIInChI=1S/C23H29BrN2O/c1-2-15-26(23(27)14-11-19-6-3-4-7-19)18-22-8-5-16-25(22)17-20-9-12-21(24)13-10-20/h2,5,8-10,12-13,16,19H,1,3-4,6-7,11,14-15,17-18H2
InChIKeyOLKFHGWMPZEYDE-UHFFFAOYSA-N
XLogP5.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide (CID 4242398) is N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide is C=CCN(Cc1cccn1Cc1ccc(Br)cc1)C(=O)CCC1CCCC1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide?
The InChIKey is OLKFHGWMPZEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-2-15-26(23(27)14-11-19-6-3-4-7-19)18-22-8-5-16-25(22)17-20-9-12-21(24)13-10-20/h2,5,8-10,12-13,16,19H,1,3-4,6-7,11,14-15,17-18H2.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide?
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide has a molecular weight of 429.40 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclopentyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 4242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).