1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one

C25H27ClN2O — CID 156850138

IUPAC1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C2=NC(c3ccc(C)c(Cl)c3)=C(CC(C)C)C2CC)n1
InChIInChI=1S/C25H27ClN2O/c1-6-18-19(13-15(3)4)24(17-12-11-16(5)20(26)14-17)28-25(18)22-10-8-9-21(27-22)23(29)7-2/h7-12,14-15,18H,2,6,13H2,1,3-5H3
InChIKeyBCVUBFPYCLYWCX-UHFFFAOYSA-N
MW406.96 g/mol
LogP6.70
Rot. Bonds7

About 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one

1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one (PubChem CID 156850138) has the molecular formula C25H27ClN2O and a molecular weight of 406.96 g/mol. Its IUPAC name is 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one
PubChem CID156850138
Molecular FormulaC25H27ClN2O
Molecular Weight406.96 g/mol
Exact Mass406.18
IUPAC Name1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one
SMILESC=CC(=O)c1cccc(C2=NC(c3ccc(C)c(Cl)c3)=C(CC(C)C)C2CC)n1
InChIInChI=1S/C25H27ClN2O/c1-6-18-19(13-15(3)4)24(17-12-11-16(5)20(26)14-17)28-25(18)22-10-8-9-21(27-22)23(29)7-2/h7-12,14-15,18H,2,6,13H2,1,3-5H3
InChIKeyBCVUBFPYCLYWCX-UHFFFAOYSA-N
XLogP6.70
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one (CID 156850138) is 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one is C=CC(=O)c1cccc(C2=NC(c3ccc(C)c(Cl)c3)=C(CC(C)C)C2CC)n1.
What is the InChIKey of 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one?
The InChIKey is BCVUBFPYCLYWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O/c1-6-18-19(13-15(3)4)24(17-12-11-16(5)20(26)14-17)28-25(18)22-10-8-9-21(27-22)23(29)7-2/h7-12,14-15,18H,2,6,13H2,1,3-5H3.
What are the key properties of 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one?
1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one has a molecular weight of 406.96 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-(3-chloro-4-methylphenyl)-3-ethyl-4-(2-methylpropyl)-3H-pyrrol-2-yl]-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 156850138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).